 Entering Gaussian System, Link 0=g16
 Input=11_L-cysteine_conformer08_STD_wB97XD_def2SVPD.in
 Output=11_L-cysteine_conformer08_STD_wB97XD_def2SVPD.log
 AtFile(1): /user/pierpa/basis_sets/def2SVPD.gbs
            -H     0
            S    3   1.00
                 13.0107010              0.19682158D-01
                  1.9622572              0.13796524
                  0.44453796             0.47831935
            S    1   1.00
                  0.12194962             1.0000000
            P    1   1.00
                  0.8000000              1.0000000
            P    1   1.00
                  0.11704099050          1.0000000
            ****
            -He     0
            S    3   1.00
                 38.354936737            0.23814288905D-01
                  5.7689081479           0.15490906777
                  1.2399407035           0.46998096633
            S    1   1.00
                  0.29757815953          1.0000000
            P    1   1.00
                  1.0000000              1.0000000
            P    1   1.00
                  0.22039119441          1.0000000
            ****
            -Li     0
            S    5   1.00
                266.27785516             0.64920150325D-02
                 40.069783447            0.47747863215D-01
                  9.0559944389           0.20268796111
                  2.4503009051           0.48606574817
                  0.72209571855          0.43626977955
            S    1   1.00
                  0.52810884721D-01      1.0000000
            S    1   1.00
                  0.20960948798D-01      1.0000000
            P    2   1.00
                  1.4500000              0.2586000
                  0.3000000              1.0000000
            P    1   1.00
                  0.0820000              1.0000000
            P    1   1.00
                  0.26347662457D-01      1.0000000
            ****
            -Be     0
            S    5   1.00
                515.18616125             0.55615307983D-02
                 77.511037595            0.41190068062D-01
                 17.552481693            0.17913378108
                  4.8028940596           0.44736716455
                  1.4516214316           0.42009581920
            S    1   1.00
                  0.13281633620          1.0000000
            S    1   1.00
                  0.45837372213D-01      1.0000000
            P    3   1.00
                  3.6316917145          -0.29033998305D-01
                  0.71695694366         -0.16877854032
                  0.19541932860         -0.51403419628
            P    1   1.00
                  0.60515465890D-01      1.0000000
            P    1   1.00
                  0.30181880660D-01      1.0000000
            ****
            -B     0
            S    5   1.00
                839.31830086            -0.55929201074D-02
                126.26464843            -0.41565520771D-01
                 28.620600763           -0.18299816983
                  7.8793722710          -0.46540391866
                  2.4088857172          -0.44173884791
            S    1   1.00
                  0.25105109036          1.0000000
            S    1   1.00
                  0.83648866069D-01      1.0000000
            S    1   1.00
                  0.42351565332D-01      1.0000000
            P    3   1.00
                  6.0332223619          -0.35603672456D-01
                  1.2499157866          -0.19895775769
                  0.33871676350         -0.50850202618
            P    1   1.00
                  0.96415632351D-01      1.0000000
            D    1   1.00
                  0.5000000              1.0000000
            D    1   1.00
                  0.74392443101D-01      1.0000000
            ****
            -C     0
            S    5   1.00
               1238.4016938              0.54568832082D-02
                186.29004992             0.40638409211D-01
                 42.251176346            0.18025593888
                 11.676557932            0.46315121755
                  3.5930506482           0.44087173314
            S    1   1.00
                  0.40245147363          1.0000000
            S    1   1.00
                  0.13090182668          1.0000000
            S    1   1.00
                  0.67053540256D-01      1.0000000
            P    3   1.00
                  9.4680970621           0.38387871728D-01
                  2.0103545142           0.21117025112
                  0.54771004707          0.51328172114
            P    1   1.00
                  0.15268613795          1.0000000
            D    1   1.00
                  0.8000000              1.0000000
            D    1   1.00
                  0.11713185140          1.0000000
            ****
            -N     0
            S    5   1.00
               1712.8415853             -0.53934125305D-02
                257.64812677            -0.40221581118D-01
                 58.458245853           -0.17931144990
                 16.198367905           -0.46376317823
                  5.0052600809          -0.44171422662
            S    1   1.00
                  0.58731856571          1.0000000
            S    1   1.00
                  0.18764592253          1.0000000
            S    1   1.00
                  0.96171241529D-01      1.0000000
            P    3   1.00
                 13.571470233           -0.40072398852D-01
                  2.9257372874          -0.21807045028
                  0.79927750754         -0.51294466049
            P    1   1.00
                  0.21954348034          1.0000000
            D    1   1.00
                  1.0000000              1.0000000
            D    1   1.00
                  0.16697708112          1.0000000
            ****
            -O     0
            S    5   1.00
               2266.1767785             -0.53431809926D-02
                340.87010191            -0.39890039230D-01
                 77.363135167           -0.17853911985
                 21.479644940           -0.46427684959
                  6.6589433124          -0.44309745172
            S    1   1.00
                  0.80975975668          1.0000000
            S    1   1.00
                  0.25530772234          1.0000000
            S    1   1.00
                  0.76572453250D-01      1.0000000
            P    3   1.00
                 17.721504317            0.43394573193D-01
                  3.8635505440           0.23094120765
                  1.0480920883           0.51375311064
            P    1   1.00
                  0.27641544411          1.0000000
            P    1   1.00
                  0.69002276350D-01      1.0000000
            D    1   1.00
                  1.2000000              1.0000000
            D    1   1.00
                  0.17992024323          1.0000000
            ****
            -F     0
            S    5   1.00
               2894.8325990             -0.53408255515D-02
                435.41939120            -0.39904258866D-01
                 98.843328866           -0.17912768038
                 27.485198001           -0.46758090825
                  8.5405498171          -0.44653131020
            S    1   1.00
                  1.0654578038           1.0000000
            S    1   1.00
                  0.33247346748          1.0000000
            S    1   1.00
                  0.98097752264D-01      1.0000000
            P    3   1.00
                 22.696633924           -0.45212874436D-01
                  4.9872339257          -0.23754317067
                  1.3491613954          -0.51287353587
            P    1   1.00
                  0.34829881977          1.0000000
            P    1   1.00
                  0.83372148304D-01      1.0000000
            D    1   1.00
                  1.4000000              1.0000000
            D    1   1.00
                  0.22301361948          1.0000000
            ****
            -Ne     0
            S    5   1.00
               3598.9736625             -0.53259297003D-02
                541.32073112            -0.39817417969D-01
                122.90450062            -0.17914358188
                 34.216617022           -0.46893582977
                 10.650584124           -0.44782537577
            S    1   1.00
                  1.3545953960           1.0000000
            S    1   1.00
                  0.41919362639          1.0000000
            S    1   1.00
                  0.12055043545          1.0000000
            P    3   1.00
                 28.424053785           -0.46031944795D-01
                  6.2822510953          -0.23993183041
                  1.6978715079          -0.50871724964
            P    1   1.00
                  0.43300700172          1.0000000
            P    1   1.00
                  0.10141942051          1.0000000
            D    1   1.00
                  1.8880000              1.0000000
            D    1   1.00
                  0.28026803041          1.0000000
            ****
            -Na     0
            S    5   1.00
               4098.2003908             -0.58535911879D-02
                616.49374031            -0.43647161872D-01
                139.96644001            -0.19431465884
                 39.073441051           -0.48685065731
                 11.929847205           -0.41881705137
            S    3   1.00
                 20.659966030            0.85949689854D-01
                  1.9838860978          -0.56359144041
                  0.64836323942         -0.51954009048
            S    1   1.00
                  0.52443967404D-01      1.0000000
            S    1   1.00
                  0.28048160742D-01      1.0000000
            P    5   1.00
                 75.401862017            0.154353625324D-01
                 17.274818978            0.997382931840D-01
                  5.1842347425           0.312095939659
                  1.6601211973           0.492956748074
                  0.51232528958          0.324203983180
            P    1   1.00
                  0.0520000              1.0000000
            P    1   1.00
                  0.19853008514D-01      1.0000000
            D    1   1.00
                  0.1310000              1.0000000
            ****
            -Mg     0
            S    5   1.00
               4953.8339196             -0.57778967498D-02
                745.18044154            -0.43124761082D-01
                169.21604972            -0.19268216987
                 47.300672019           -0.48641439116
                 14.461336973           -0.42550894077
            S    3   1.00
                 24.768174789            0.87956969984D-01
                  2.4940945349          -0.55165058128
                  0.87807584533         -0.53443294833
            S    1   1.00
                  0.87212782497D-01      1.0000000
            S    1   1.00
                  0.33599293780D-01      1.0000000
            P    5   1.00
                 98.053010494           -0.14480564601D-01
                 22.586932277           -0.95495750787D-01
                  6.8391509842          -0.30787672651
                  2.2332843818          -0.49936292886
                  0.71606599387         -0.31503476213
            P    1   1.00
                  0.18914796195          1.0000000
            P    1   1.00
                  0.53768755187D-01      1.0000000
            P    1   1.00
                  0.23963578287D-01      1.0000000
            D    1   1.00
                  0.1010000              1.0000000
            ****
            -Al     0
            S    5   1.00
               5887.5727030              0.13483347987D-02
                885.61225996             0.10071576809D-01
                201.13604899             0.45132454056D-01
                 56.284974674            0.11461268043
                 17.229551243            0.10159608943
            S    3   1.00
                 29.340249922            0.69347454208D-01
                  3.0439630420          -0.42528117679
                  1.1285539518          -0.41449832210
            S    1   1.00
                  0.14234175160          1.0000000
            S    1   1.00
                  0.54400192313D-01      1.0000000
            S    1   1.00
                  0.32535359511D-01      1.0000000
            P    5   1.00
                145.11918809             0.63963373134D-02
                 33.717894833            0.44189359965D-01
                 10.369863083            0.15581575993
                  3.5135616036           0.28635286951
                  1.1980050273           0.22921423248
            P    1   1.00
                  0.26583005913          1.0000000
            P    1   1.00
                  0.71003361994D-01      1.0000000
            D    1   1.00
                  0.3000000              1.0000000
            D    1   1.00
                  0.53071685831D-01      1.0000000
            ****
            -Si     0
            S    5   1.00
               6903.7118686              0.13373962995D-02
               1038.4346419              0.99966546241D-02
                235.87581480             0.44910165101D-01
                 66.069385169            0.11463638540
                 20.247945761            0.10280063858
            S    3   1.00
                 34.353481730            0.70837285010D-01
                  3.6370788192          -0.43028836252
                  1.4002048599          -0.41382774969
            S    1   1.00
                  0.20484414805          1.0000000
            S    1   1.00
                  0.77994095468D-01      1.0000000
            S    1   1.00
                  0.46834778282D-01      1.0000000
            P    5   1.00
                179.83907373             0.61916656462D-02
                 41.907258846            0.43399431982D-01
                 12.955294367            0.15632019351
                  4.4383267393           0.29419996982
                  1.5462247904           0.23536823814
            P    1   1.00
                  0.35607612302          1.0000000
            P    1   1.00
                  0.10008513762          1.0000000
            D    1   1.00
                  0.3500000              1.0000000
            D    1   1.00
                  0.74117707708D-01      1.0000000
            ****
            -P     0
            S    5   1.00
               8002.4795106              0.57503489302D-02
               1203.6813590              0.43007628959D-01
                273.44227031             0.19363986252
                 76.655541517            0.49651693399
                 23.516927435            0.44983262479
            S    3   1.00
                 39.791683439            0.95188129789D-01
                  4.2770343323          -0.57649840368
                  1.6940256888          -0.54239583865
            S    1   1.00
                  0.27567674644          1.0000000
            S    1   1.00
                  0.10495590099          1.0000000
            S    1   1.00
                  0.64309734755D-01      1.0000000
            P    5   1.00
                219.50755823             0.92100565257D-02
                 51.274155030            0.65409765745D-01
                 15.921595892            0.24033730279
                  5.5069913481           0.46318321788
                  1.9537719426           0.37392563382
            P    1   1.00
                  0.47803397932          1.0000000
            P    1   1.00
                  0.13657952621          1.0000000
            D    1   1.00
                  0.4500000              1.0000000
            D    1   1.00
                  0.99587311089D-01      1.0000000
            ****
            -S     0
            S    5   1.00
               9184.9303010             -0.22294387756D-02
               1381.5105503             -0.16683029937D-01
                313.87147580            -0.75262436116D-01
                 88.053870623           -0.19376827038
                 27.039914905           -0.17718020803
            S    3   1.00
                 45.648731303           -0.10736062573
                  4.9664522326           0.65066293018
                  2.0116242047           0.59712155354
            S    1   1.00
                  0.35661077013          1.0000000
            S    1   1.00
                  0.13507221477          1.0000000
            S    1   1.00
                  0.44999823506D-01      1.0000000
            P    5   1.00
                261.98233439            -0.92729929822D-02
                 61.306894736           -0.66547669241D-01
                 19.103729887           -0.24828595903
                  6.6567720378          -0.48703847402
                  2.3959635161          -0.39337850312
            P    1   1.00
                  0.61776161679          1.0000000
            P    1   1.00
                  0.16993376871          1.0000000
            P    1   1.00
                  0.41706793676D-01      1.0000000
            D    1   1.00
                  0.5500000              1.0000000
            D    1   1.00
                  0.10172853717          1.0000000
            ****
            -Cl     0
            S    5   1.00
              10449.8275660              0.19708362484D-02
               1571.7365221              0.14754727977D-01
                357.12065523             0.66679112875D-01
                100.25185935             0.17228924084
                 30.812727554            0.15883786100
            S    3   1.00
                 51.923789434           -0.10009298909
                  5.7045760975           0.60841752753
                  2.3508376809           0.54352153355
            S    1   1.00
                  0.44605124672          1.0000000
            S    1   1.00
                  0.16848856190          1.0000000
            S    1   1.00
                  0.55344229413D-01      1.0000000
            P    5   1.00
                307.66790569            -0.87801484118D-02
                 72.102015515           -0.63563355471D-01
                 22.532680262           -0.24016428276
                  7.8991765444          -0.47798866557
                  2.8767268321          -0.38515850005
            P    1   1.00
                  0.77459363955          1.0000000
            P    1   1.00
                  0.21037699698          1.0000000
            P    1   1.00
                  0.50046271086D-01      1.0000000
            D    1   1.00
                  0.6500000              1.0000000
            D    1   1.00
                  0.12284803390          1.0000000
            ****
            -Ar     0
            S    5   1.00
              11797.1197650              0.20214479973D-02
               1774.3522753              0.15139852688D-01
                403.18875733             0.68525400873D-01
                113.24933999             0.17762929207
                 34.835298193            0.16496495001
            S    3   1.00
                 58.614775042           -0.10343394000
                  6.4922045078           0.63133365899
                  2.7117014403           0.54887572301
            S    1   1.00
                  0.54412974538          1.0000000
            S    1   1.00
                  0.20517411136          1.0000000
            S    1   1.00
                  0.66442487045D-01      1.0000000
            P    5   1.00
                356.28707256            -0.87321783271D-02
                 83.593132866           -0.63680317444D-01
                 26.186704029           -0.24311906886
                  9.2257275925          -0.48956069653
                  3.3922754954          -0.39229190040
            P    1   1.00
                  0.94740534010          1.0000000
            P    1   1.00
                  0.25659135062          1.0000000
            P    1   1.00
                  0.59491455142D-01      1.0000000
            D    1   1.00
                  0.6960000              1.0000000
            D    1   1.00
                  0.14309493859          1.0000000
            ****
            -K     0
            S    6   1.00
              31478.7467640              0.39838653994D-02
               4726.8876066              0.30501759762D-01
               1075.4345353              0.15073752622
                303.39811023             0.51912939801
                 98.327112831            1.0366957005
                 33.636222177            0.76398963199
            S    3   1.00
                 65.639209962           -0.28242617106
                  7.3162592218           1.6914935860
                  2.8902580135           1.2965331953
            S    3   1.00
                  4.5459748965          -0.76343555273D-02
                  0.70404124062          0.25635718960D-01
                  0.28266888959          0.16606859208D-01
            S    1   1.00
                  0.29058164020D-01      1.0000000
            S    1   1.00
                  0.12111638157D-01      1.0000000
            P    5   1.00
                361.22492154             0.20906479823D-01
                 84.670222166            0.15043641740
                 26.469088236            0.55440061077
                  9.2658077615           1.0409009991
                  3.3423388293           0.67825341194
            P    3   1.00
                  1.5100876104           0.75248191146
                  0.56568375163          1.3708585031
                  0.20817008495          0.66047633079
            P    1   1.00
                  0.0417370              1.0000000
            P    1   1.00
                  0.16603217986D-01      1.0000000
            D    1   1.00
                  0.3530000              1.0000000
            D    1   1.00
                  0.0980000              1.0000000
            ****
            -Ca     0
            S    6   1.00
              35138.7139290              0.39482520740D-02
               5276.4111348              0.30234243552D-01
               1200.4692589              0.14952019681
                338.71810542             0.51597345713
                109.85385922             1.0339510296
                 37.608880299            0.76937933526
            S    3   1.00
                 73.107977555           -0.28268525011
                  8.2407705688           1.6796092142
                  3.2959812993           1.2803766016
            S    3   1.00
                  5.2341800914          -0.76868604561D-02
                  0.84187220515          0.25382375978D-01
                  0.36510294029          0.16512171511D-01
            S    1   1.00
                  0.51222402884D-01      1.0000000
            S    1   1.00
                  0.19825111408D-01      1.0000000
            P    5   1.00
                413.11313893             0.20327135354D-01
                 96.935786224            0.14730276362
                 30.372154659            0.54887167322
                 10.684776830            1.0440659818
                  3.8821258350           0.68653490684
            P    3   1.00
                  1.7993016295           0.75410246871
                  0.69189056530          1.3409296599
                  0.26364024096          0.56391989435
            P    1   1.00
                  0.0749790              1.0000000
            P    1   1.00
                  0.23809355789D-01      1.0000000
            D    3   1.00
                  5.4979093879           0.73770011433D-01
                  1.3177128032           0.26052853169
                  0.32188682649          0.45233836380
            D    1   1.00
                  0.70528614919D-01      1.0000000
            ****
            -Sc     0
            S    6   1.00
              38956.0818040              0.39293205858D-02
               5849.5733637              0.30093221229D-01
               1330.8813154              0.14890370950
                375.55534165             0.51464282906
                121.87261370             1.0337708070
                 41.760243729            0.77436851627
            S    3   1.00
                 81.060633953           -0.28318552316
                  9.2059823972           1.6770806984
                  3.7063215732           1.2594733678
            S    3   1.00
                  5.9888909988          -0.77821367493D-02
                  0.97363432378          0.25499692745D-01
                  0.42041019223          0.16191560820D-01
            S    1   1.00
                  0.59440551913D-01      1.0000000
            S    1   1.00
                  0.22897806303D-01      1.0000000
            P    5   1.00
                466.31481262             0.19984300385D-01
                109.51217097             0.14561043072
                 34.375921827            0.54687466223
                 12.142096955            1.0479006012
                  4.4336767669           0.68894890327
            P    3   1.00
                  2.0971291866           0.75619214724
                  0.80977606956          1.3178212235
                  0.30834046588          0.54312268173
            P    1   1.00
                  0.0897480              1.0000000
            P    1   1.00
                  0.28148150384D-01      1.0000000
            D    4   1.00
                 19.240334928            0.27039082144D-01
                  5.1178995899           0.13803684743
                  1.6554278827           0.34869086403
                  0.54016355610          0.48594185717
            D    1   1.00
                  0.16211214518           .34374449689
            F    1   1.00
                  0.3450000              1.0000000
            ****
            -Ti     0
            S    6   1.00
              42961.5121850              0.39127635355D-02
               6450.9759169              0.29969820489D-01
               1467.7210915              0.14836352707
                414.20997355             0.51347285324
                134.48715840             1.0335365483
                 46.122209796            0.77854233930
            S    3   1.00
                 89.447762543           -0.28385401259
                 10.223346060            1.6772785333
                  4.1353774271           1.2411928456
            S    3   1.00
                  6.7896181452          -0.78399994518D-02
                  1.1106730691           0.25495493019D-01
                  0.47565975578          0.16061172892D-01
            S    1   1.00
                  0.65986956934D-01      1.0000000
            S    1   1.00
                  0.25210342250D-01      1.0000000
            P    5   1.00
                522.03684782             0.19754179642D-01
                122.68649489             0.14460677619
                 38.572903611            0.54669004165
                 13.672169319            1.0531647540
                  5.0118529359           0.69111213363
            P    3   1.00
                  2.4131928282           0.75803437136
                  0.93252270050          1.3036241399
                  0.35429058390          0.53638653300
            P    1   1.00
                  0.1015610              1.0000000
            P    1   1.00
                  0.35788253200D-01      1.0000000
            D    4   1.00
                 23.465125957            0.26536380115D-01
                  6.3332593832           0.13796453963
                  2.0766489946           0.35312644228
                  0.69027361954          0.48647124166
            D    1   1.00
                  0.21088738554           .33026314258
            F    1   1.00
                  0.5620000              1.0000000
            ****
            -V     0
            S    6   1.00
              47160.3760600              0.14498688908D-02
               7081.4110871              0.11106435251D-01
               1611.1621223              0.55005423585D-01
                454.72940551             0.19060252591
                147.71321208             0.38435022957
                 50.699538950            0.29095546792
            S    3   1.00
                 98.262492669           -0.10942337856
                 11.294293099            0.64539490399
                  4.5853360105           0.47117880777
            S    3   1.00
                  7.6359689588          -0.22454949054
                  1.2539836689           0.72594852764
                  0.53271935387          0.45560582748
            S    1   1.00
                  0.72246239566D-01      1.0000000
            S    1   1.00
                  0.27358087448D-01      1.0000000
            P    5   1.00
                580.55044988             0.97315110917D-02
                136.52341127             0.71531241137D-01
                 42.983958820            0.27197688414
                 15.282798763            0.52618988893
                  5.6202495154           0.34452533498
            P    3   1.00
                  2.7485386415           0.34040396496
                  1.0618550073           0.57983996120
                  0.40235518645          0.23911643083
            P    1   1.00
                  0.1112480              1.0000000
            P    1   1.00
                  0.35000888460D-01      1.0000000
            D    4   1.00
                 27.358434017            0.26641927050D-01
                  7.4540604253           0.13995311726
                  2.4633917847           0.35751066639
                  0.82480925277          0.48488354148
            D    1   1.00
                  0.25257904742           .32332844995
            F    1   1.00
                  0.8310000              1.0000000
            ****
            -Cr     0
            S    6   1.00
              51528.0863490              0.14405823106D-02
               7737.2103487              0.11036202287D-01
               1760.3748470              0.54676651806D-01
                496.87706544             0.18965038103
                161.46520598             0.38295412850
                 55.466352268            0.29090050668
            S    3   1.00
                107.54732999            -0.10932281100
                 12.408671897            0.64472599471
                  5.0423628826           0.46262712560
            S    3   1.00
                  8.5461640165          -0.22711013286
                  1.3900441221           0.73301527591
                  0.56066602876          0.44225565433
            S    1   1.00
                  0.71483705972D-01      1.0000000
            S    1   1.00
                  0.28250687604D-01      1.0000000
            P    5   1.00
                640.48536096             0.96126715203D-02
                150.69711194             0.70889834655D-01
                 47.503755296            0.27065258990
                 16.934120165            0.52437343414
                  6.2409680590           0.34107994714
            P    3   1.00
                  3.0885463206           0.33973986903
                  1.1791047769           0.57272062927
                  0.43369774432          0.24582728206
            P    1   1.00
                  0.1206750              1.0000000
            P    1   1.00
                  0.33978554488D-01      1.0000000
            D    4   1.00
                 27.559479426            0.30612488044D-01
                  7.4687020327           0.15593270944
                  2.4345903574           0.36984421276
                  0.78244754808          0.47071118077
            D    1   1.00
                  0.21995774311           .33941649889
            F    1   1.00
                  1.1470000              1.0000000
            ****
            -Mn     0
            S    6   1.00
              56137.0090370              0.14321304702D-02
               8429.2063943              0.10972509162D-01
               1917.8277233              0.54382468712D-01
                541.36230198             0.18884335129
                176.00069142             0.38198025054
                 60.500477010            0.29156772596
            S    3   1.00
                117.17282882            -0.10933661328
                 13.596973368            0.64305039431
                  5.5483996341           0.45848970584
            S    3   1.00
                  9.4662853530          -0.22538977259
                  1.5595006070           0.72307758657
                  0.65230205868          0.45300721536
            S    1   1.00
                  0.84003734475D-01      1.0000000
            S    1   1.00
                  0.31256098581D-01      1.0000000
            P    5   1.00
                706.00497535             0.95055518167D-02
                166.19728820             0.70356271142D-01
                 52.452061906            0.27005556982
                 18.746932862            0.52574344602
                  6.9282991622           0.34254033223
            P    3   1.00
                  3.4772204938           0.33994073736
                  1.3406906449           0.57203836254
                  0.50498803038          0.23847605831
            P    1   1.00
                  0.1276500              1.0000000
            P    1   1.00
                  0.36336999053D-01      1.0000000
            D    4   1.00
                 35.423264935            0.26985304111D-01
                  9.7814221451           0.14383458648
                  3.2673488767           0.36418958377
                  1.1026472189           0.48152670661
            D    1   1.00
                  0.33743205934           .31458754360
            F    1   1.00
                  1.3260000              1.0000000
            ****
            -Fe     0
            S    6   1.00
              60923.6406430              0.14302254466D-02
               9147.8893982              0.10958790038D-01
               2081.3505927              0.54332554248D-01
                587.55977067             0.18884995009
                191.09043990             0.38253069946
                 65.732730112            0.29308335984
            S    3   1.00
                127.25891928            -0.10964564925
                 14.830913010            0.64387631332
                  6.0653307408           0.45472347323
            S    3   1.00
                 10.449943710           -0.22539639952
                  1.7245228003           0.72164398156
                  0.71772177325          0.44985492922
            S    1   1.00
                  0.91449828308D-01      1.0000000
            S    1   1.00
                  0.33706691021D-01      1.0000000
            P    5   1.00
                773.43750995             0.94325735144D-02
                182.15149714             0.70029620575D-01
                 57.547272758            0.26993651996
                 20.614988935            0.52700011047
                  7.6348557890           0.34284148028
            P    3   1.00
                  3.8719327990           0.33974402988
                  1.4924724132           0.56842594005
                  0.56061284958          0.23649365839
            P    1   1.00
                  0.1349150              1.0000000
            P    1   1.00
                  0.36933633962D-01      1.0000000
            D    4   1.00
                 38.968133419            0.27879664382D-01
                 10.800067078            0.14858319982
                  3.6136457999           0.36905479496
                  1.2129967888           0.47745100883
            D    1   1.00
                  0.36524393170           .31418142304
            F    1   1.00
                  1.5980000              1.0000000
            ****
            -Co     0
            S    6   1.00
              65902.2082570              0.14284614936D-02
               9895.3896027              0.10946072783D-01
               2251.4305789              0.54285953890D-01
                635.61097084             0.18885179079
                206.78820681             0.38301634994
                 71.179242971            0.29443551266
            S    3   1.00
                137.77268040            -0.10990221736
                 16.118079243            0.64455537395
                  6.6030327710           0.45116787924
            S    3   1.00
                 11.479915788           -0.22593846910
                  1.8956426324           0.72231409008
                  0.78466232067          0.44903812296
            S    1   1.00
                  0.98425774432D-01      1.0000000
            S    1   1.00
                  0.35945741932D-01      1.0000000
            P    5   1.00
                843.64358575             0.93866097254D-02
                198.76386994             0.69880208716D-01
                 62.854963098            0.27037070345
                 22.562842280            0.52904786880
                  8.3713209127           0.34357029579
            P    3   1.00
                  4.2858719800           0.34027999036
                  1.6508041817           0.56693392384
                  0.61834231096          0.23617979783
            P    1   1.00
                  0.1413080              1.0000000
            P    1   1.00
                  0.37744197011D-01      1.0000000
            D    4   1.00
                 42.927867612            0.28487788365D-01
                 11.942533053            0.15206951283
                  4.0046495664           0.37310913999
                  1.3413193804           0.47549837676
            D    1   1.00
                  0.40015009743           .31346831424
            F    1   1.00
                  1.9030000              1.0000000
            ****
            -Ni     0
            S    6   1.00
              71074.8032110              0.14260386729D-02
              10672.0209410              0.10928236994D-01
               2428.1389007              0.54212626938D-01
                685.53595148             0.18874768902
                223.10072863             0.38324616985
                 76.842014042            0.29550637144
            S    3   1.00
                148.71122016            -0.11014443059
                 17.459154987            0.64521426988
                  7.1625280665           0.44797838103
            S    3   1.00
                 12.556137125           -0.22645403224
                  2.0735740488           0.72320959286
                  0.85382640602          0.44868026476
            S    1   1.00
                  0.10536766271          1.0000000
            S    1   1.00
                  0.38134087688D-01      1.0000000
            P    5   1.00
                916.73608662             0.93439635610D-02
                216.06139913             0.69737374902D-01
                 68.383914817            0.27073495012
                 24.593843952            0.53078301549
                  9.1392960204           0.34410229438
            P    3   1.00
                  4.7193371746           0.34076082016
                  1.8161849234           0.56580169611
                  0.67840750720          0.23616717361
            P    1   1.00
                  0.1465880              1.0000000
            P    1   1.00
                  0.38905548722D-01      1.0000000
            D    4   1.00
                 47.093832108            0.28982316948D-01
                 13.146463975            0.15494995950
                  4.4170548925           0.37633115111
                  1.4771565078           0.47365096014
            D    1   1.00
                  0.43735921792           .31247837833
            F    1   1.00
                  2.1740000              1.0000000
            ****
            -Cu     0
            S    6   1.00
              76381.3480560              0.14336079896D-02
              11468.7774990              0.10986749865D-01
               2609.4246495              0.54513652465D-01
                736.75033098             0.18990128258
                239.82419958             0.38581959211
                 82.656829252            0.29790607498
            S    3   1.00
                160.13544196            -0.11146778567
                 18.834177695            0.65349301031
                  7.7176595741           0.44770534421
            S    3   1.00
                 13.710846717           -0.22870911122
                  2.2349895670           0.73464423031
                  0.87818360069          0.43273070874
            S    1   1.00
                  0.87187458064D-01      1.0000000
            S    1   1.00
                  0.32969114665D-01      1.0000000
            P    5   1.00
                991.24075782             0.93878498798D-02
                233.69376116             0.70208282458D-01
                 74.020930927            0.27323522220
                 26.664967447            0.53580792728
                  9.9192087478           0.34575794906
            P    3   1.00
                  5.1519553926           0.34229108083
                  1.9638205828           0.56456592484
                  0.71560097037          0.24078584318
            P    1   1.00
                  0.1550650              1.0000000
            P    1   1.00
                  0.38734214974D-01      1.0000000
            D    4   1.00
                 47.335049590            0.32375547758D-01
                 13.161666077            0.16810218684
                  4.3693777244           0.38477707982
                  1.4132925109           0.46147880178
            D    1   1.00
                  0.38878001452           .32388873258
            F    1   1.00
                  2.2330000              1.0000000
            ****
            -Zn     0
            S    6   1.00
              82000.7116290              0.14210764000D-02
              12312.4717770              0.10891499487D-01
               2801.3944193              0.54057188059D-01
                790.99424302             0.18847463904
                257.56551079             0.38346549346
                 88.814933400            0.29723794197
            S    3   1.00
                171.86353716            -0.11051849523
                 20.302534785            0.64607716984
                  8.3464123068           0.44220117322
            S    3   1.00
                 14.847536940           -0.22705309278
                  2.4495029507           0.72433217935
                  0.99845821824          0.44836495592
            S    1   1.00
                  0.11891307937          1.0000000
            S    1   1.00
                  0.42297428760D-01      1.0000000
            P    5   1.00
               1071.5185372              0.92767797235D-02
                252.69712152             0.69541149434D-01
                 80.100829126            0.27156772564
                 28.903393172            0.53401355573
                 10.768899879            0.34501323446
            P    3   1.00
                  5.6446212530           0.34129600164
                  2.1678291347           0.56390521973
                  0.80540898341          0.23676109735
            P    1   1.00
                  0.1624550              1.0000000
            P    1   1.00
                  0.42022716037D-01      1.0000000
            D    4   1.00
                 56.088939191            0.29588869140D-01
                 15.751908917            0.158725714045
                  5.3115812367           0.379762291591
                  1.7737904917           0.468989591719
            D    1   1.00
                  0.51975583665           .309071490776
            F    1   1.00
                  2.6140000              1.0000000
            ****
            -Ga     0
            S    6   1.00
              87842.1262960              0.14271588798D-02
              13189.4964020              0.10938894097D-01
               3000.9482141              0.54308200127D-01
                847.38425966             0.18951055983
                276.00980642             0.38615185918
                 95.216672071            0.30051082719
            S    3   1.00
                184.00703968            -0.11124461963
                 21.827051433            0.64831322918
                  9.0026963761           0.44358383594
            S    3   1.00
                 16.033176938           -0.23014299555
                  2.6707724878           0.72946861516
                  1.1252834170           0.46214976951
            S    1   1.00
                  0.15967608829          1.0000000
            S    1   1.00
                  0.57643044753D-01      1.0000000
            S    1   1.00
                  0.31819812628D-01      1.0000000
            P    5   1.00
               1167.2665844              0.90974021307D-02
                275.38062789             0.68456273343D-01
                 87.375073070            0.26922293888
                 31.597254670            0.53507897882
                 11.824122798            0.35279062760
            P    3   1.00
                  6.2881845133           0.33938244530
                  2.5199853240           0.56871947608
                  1.0169726306           0.27717694939
            P    1   1.00
                  0.24748373604          1.0000000
            P    1   1.00
                  0.66685294163D-01      1.0000000
            D    4   1.00
                 65.354237674            0.27370146382D-01
                 18.504656747            0.15099463976
                  6.3179620632           0.37485328545
                  2.1641389426           0.47510606851
            D    1   1.00
                  0.66693092754           .29843287401
            D    1   1.00
                  0.2070000              1.0000000
            D    1   1.00
                  0.49799390975D-01      1.0000000
            ****
            -Ge     0
            S    6   1.00
              93889.8366420              0.14233976060D-02
              14097.4975280              0.10910795654D-01
               3207.5477309              0.54183705943D-01
                905.76727269             0.18922820349
                295.11014693             0.38612847001
                101.84713141             0.30164050736
            S    3   1.00
                196.56719662            -0.11118770940
                 23.405292522            0.64616007369
                  9.6839116702           0.44188904568
            S    3   1.00
                 17.269736544           -0.23027421375
                  2.8964622160           0.73017169398
                  1.2553621412           0.46197222255
            S    1   1.00
                  0.20213081492          1.0000000
            S    1   1.00
                  0.73867910982D-01      1.0000000
            S    1   1.00
                  0.43410224935D-01      1.0000000
            P    5   1.00
               1259.2085995              0.90115464252D-02
                297.15626382             0.67986841689D-01
                 94.353387522            0.26853856488
                 34.176329677            0.53659649219
                 12.816139615            0.35633514961
            P    3   1.00
                  6.8471029784           0.33900693119
                  2.7717363939           0.56809365264
                  1.1458418175           0.27246539884
            P    1   1.00
                  0.30679631536          1.0000000
            P    1   1.00
                  0.89283644115D-01      1.0000000
            D    4   1.00
                 74.782168177            0.25755860205D-01
                 21.310849759            0.14536816132
                  7.3464792363           0.37134209859
                  2.5656271395           0.48002998436
            D    1   1.00
                  0.81981773070           .28978790744
            D    1   1.00
                  0.2460000              1.0000000
            D    1   1.00
                  0.66328328796D-01      1.0000000
            ****
            -As     0
            S    6   1.00
             100146.5255400              0.14258349617D-02
              15036.8617110              0.10930176963D-01
               3421.2902833              0.54294174610D-01
                966.16965717             0.18976078153
                314.87394026             0.38775195453
                108.70823790             0.30402812040
            S    3   1.00
                209.54238950            -0.11162094204
                 25.038221139            0.64697607762
                 10.390964343            0.44223608673
            S    3   1.00
                 18.555090093           -0.22994190569
                  3.1281217449           0.73319107613
                  1.3884885073           0.45533653943
            S    1   1.00
                  0.24714362141          1.0000000
            S    1   1.00
                  0.91429428670D-01      1.0000000
            S    1   1.00
                  0.55939685220D-01      1.0000000
            P    5   1.00
               1355.6443507              0.89182507898D-02
                319.99929270             0.67454750717D-01
                101.67734092             0.26759772110
                 36.886323845            0.53776844520
                 13.861115909            0.35992570244
            P    3   1.00
                  7.4260666912           0.34036849637
                  3.0316247187           0.57030149334
                  1.2783078340           0.26606170238
            P    1   1.00
                  0.37568503356          1.0000000
            P    1   1.00
                  0.11394805454          1.0000000
            D    4   1.00
                 84.445514539            0.24518402724D-01
                 24.190416102            0.14107454677
                  8.4045015119           0.36875228915
                  2.9808970748           0.48409561362
            D    1   1.00
                  0.97909243359           .28250268781
            D    1   1.00
                  0.2930000              1.0000000
            D    1   1.00
                  0.84097628016D-01      1.0000000
            ****
            -Se     0
            S    6   1.00
             106612.2002700              0.14274889113D-02
              16007.6047010              0.10943525114D-01
               3642.1699707              0.54374171596D-01
               1028.5912993              0.19018092947
                335.30298888             0.38913021696
                115.80129154             0.30620207088
            S    3   1.00
                222.93325020            -0.11198808009
                 26.726257934            0.64752124207
                 11.124501923            0.44241976651
            S    3   1.00
                 19.888520061           -0.22857227762
                  3.3668473803           0.73591359951
                  1.5249277839           0.44330199577
            S    1   1.00
                  0.29630037912          1.0000000
            S    1   1.00
                  0.11009288974          1.0000000
            S    1   1.00
                  0.42167294728D-01      1.0000000
            P    5   1.00
               1455.9068120              0.88203597043D-02
                343.75101831             0.66875851967D-01
                109.29554964             0.26640578080
                 39.707711022            0.53834928422
                 14.950185232            0.36303281993
            P    3   1.00
                  8.0208962094           0.34153807025
                  3.2934649756           0.57257906583
                  1.4058602438           0.25549813222
            P    1   1.00
                  0.45076123226          1.0000000
            P    1   1.00
                  0.13353413325          1.0000000
            P    1   1.00
                  0.34396697938D-01      1.0000000
            D    4   1.00
                 94.494024044            0.23490101098D-01
                 27.188185260            0.13747735767D+00
                  9.5091567352           0.36649929124D+00
                  3.4170516853           0.48750989884D+00
            D    1   1.00
                  1.1479590083            .27657943383D+00
            D    1   1.00
                  0.3380000              1.0000000
            D    1   1.00
                  0.82767380906D-01      1.0000000
            ****
            -Br     0
            S    6   1.00
             113286.3877600              0.14283037779D-02
              17009.6263030              0.10950417496D-01
               3870.1842567              0.54421006604D-01
               1093.0357227              0.19047907695
                356.39721797             0.39024642737
                123.12539643             0.30814432514
            S    3   1.00
                236.74084007            -0.11228065671
                 28.468661070            0.64775962312
                 11.883443722            0.44235575986
            S    3   1.00
                 21.269633312           -0.22642576323
                  3.6129226841           0.73823712008
                  1.6626648969           0.42683868694
            S    1   1.00
                  0.34823793232          1.0000000
            S    1   1.00
                  0.13019031394          1.0000000
            S    1   1.00
                  0.50966709763D-01      1.0000000
            P    5   1.00
               1560.2801881              0.87166669072D-02
                368.47859205             0.66243637420D-01
                117.22978849             0.26495610385
                 42.648909248            0.53839160587
                 16.087225096            0.36579387888
            P    3   1.00
                  8.6352810058           0.34248787366
                  3.5613665502           0.57500678213
                  1.5292626609           0.24330394172
            P    1   1.00
                  0.53064294848          1.0000000
            P    1   1.00
                  0.15702758965          1.0000000
            P    1   1.00
                  0.39636841846D-01      1.0000000
            D    4   1.00
                104.85518642             0.22650147581D-01
                 30.281143688            0.13455483230
                 10.651394267            0.36474454537
                  3.8699456233           0.49044587056
            D    1   1.00
                  1.3240876762            .27137289040
            D    1   1.00
                  0.3890000              1.0000000
            D    1   1.00
                  0.96543342393D-01      1.0000000
            ****
            -Kr     0
            S    6   1.00
             120165.6487500              0.14294234496D-02
              18042.5001690              0.10959597020D-01
               4105.1800388              0.54479647470D-01
               1159.4447248              0.19081239122
                378.13810346             0.39140445949
                130.67610045             0.31007346689
            S    3   1.00
                250.96373353            -0.11258604011
                 30.265930380            0.64816322524
                 12.668110757            0.44240238994
            S    3   1.00
                 22.697940101           -0.22391964908
                  3.8673017398           0.74060953026
                  1.8013706671           0.40803658445
            S    1   1.00
                  0.40308639136          1.0000000
            S    1   1.00
                  0.15170527749          1.0000000
            S    1   1.00
                  0.60450731670D-01      1.0000000
            P    5   1.00
               1668.5736623              0.86215009803D-02
                394.13862798             0.65665506884D-01
                125.46644854             0.26366576697
                 45.704992729            0.53867658574
                 17.270133229            0.36865167502
            P    3   1.00
                  9.2699487770           0.34346189015
                  3.8364617719           0.57784776196
                  1.6467163312           0.23075615197
            P    1   1.00
                  0.61479686489          1.0000000
            P    1   1.00
                  0.18319467414          1.0000000
            P    1   1.00
                  0.45792563991D-01      1.0000000
            D    4   1.00
                115.55868603             0.21945485333D-01
                 33.477985864            0.13211212879
                 11.834450207            0.36333306964
                  4.3408254894           0.49300484446
            D    1   1.00
                  1.5079273157            .26676858913
            D    1   1.00
                  0.4430000              1.0000000
            D    1   1.00
                  0.11235044486          1.0000000
            ****
            -Rb     0
            S    3   1.00
                  4.6687885071           0.29008526793
                  2.9442428420          -0.67740090428
                  0.58171262989          0.45712389487
            S    1   1.00
                  0.45147933555          1.0000000
            S    1   1.00
                  0.21604923532          1.0000000
            S    1   1.00
                  0.32088816526D-01      1.0000000
            S    1   1.00
                  0.13833878175D-01      1.0000000
            P    4   1.00
                  5.5234179480           0.51234729472D-01
                  3.4120149646          -0.17337025646
                  0.76899021792          0.43339683188
                  0.33088071786          0.55354332721
            P    1   1.00
                  0.13423268441          1.0000000
            P    1   1.00
                  0.20642679613D-01      1.0000000
            P    1   1.00
                  0.43243763156D-02      1.0000000
            D    1   1.00
                  0.2260000              1.0000000
            D    1   1.00
                  0.27432280711D-01      1.0000000
            ****
            -Sr     0
            S    3   1.00
                  5.9276428767           0.19698765364
                  3.0691274814          -0.64852205985
                  0.70675488028          0.62064729022
            S    1   1.00
                  0.33824024280          1.0000000
            S    1   1.00
                  0.61768869200D-01      1.0000000
            S    1   1.00
                  0.25767593093D-01      1.0000000
            P    4   1.00
                  2.4324720000          -0.37145059848
                  1.6642340000           0.37856824234
                  0.59455471858          0.59874487803
                  0.26152621998          0.35314019512
            P    1   1.00
                  0.10258814042          1.0000000
            P    1   1.00
                  0.33223404030D-01      1.0000000
            P    1   1.00
                  0.16570352270D-01      1.0000000
            D    4   1.00
                  3.6180810000          -0.75010000000D-02
                  0.99665600000          0.10809800000
                  0.39073500000          0.27854000000
                  0.12277000000          0.47731800000
            D    1   1.00
                  0.36655000000D-01       .44818300000
            ****
            -Y     0
            S    3   1.00
                  5.1329580000          -1.3864845457
                  4.2401920000           1.9459581166
                  1.2982800000           0.44182603154
            S    1   1.00
                  0.82904954347          1.0000000
            S    1   1.00
                  0.34752758911          1.0000000
            S    1   1.00
                  0.68418878574D-01      1.0000000
            S    1   1.00
                  0.27323992904D-01      1.0000000
            P    4   1.00
                  2.7279200000          -0.37249884911871
                  1.9790500000           0.32572065995957
                  0.79980886805          0.50094655502482
                  0.38409397354          0.44385929492812
            P    1   1.00
                  0.16173582264          1.0000000
            P    1   1.00
                  0.69700000000D-01      1.0000000
            P    1   1.00
                  0.0300000              1.0000000
            D    4   1.00
                  3.9030833060          -0.0098209792625124
                  1.1363234302           0.19183629664092
                  0.45617043877          0.40597788538820
                  0.17470950748          0.43861485518224
            D    1   1.00
                  0.61978796638D-01      1.0000000
            F    1   1.00
                  0.2651500              1.0000000
            ****
            -Zr     0
            S    3   1.00
                  5.8737890000           0.54255558714
                  4.2872700000          -0.95241333244
                  1.4641370000          -0.13703926411
            S    1   1.00
                  0.83727682345           .88521584390
            S    1   1.00
                  0.36849806511          1.0000000
            S    1   1.00
                  0.77806859124D-01      1.0000000
            S    1   1.00
                  0.30273088330D-01      1.0000000
            P    4   1.00
                  2.8742240000          -0.46624086918
                  2.1199010000           0.45883133891
                  0.78845821105          0.58853912475
                  0.36332579847          0.35822232244
            P    1   1.00
                  0.14951762021          1.0000000
            P    1   1.00
                  0.67000000000D-01      1.0000000
            P    1   1.00
                  0.30000000000D-01      1.0000000
            D    4   1.00
                  4.2898623878          -0.12212868080D-01
                  1.3615557498           0.19692423520
                  0.56937550689          0.42057831659
                  0.22674948677          0.42757027999
            D    1   1.00
                  0.83011031631D-01      1.0000000
            F    1   1.00
                  0.3926100              1.0000000
            ****
            -Nb     0
            S    3   1.00
                  6.5663010000          -0.94917907866
                  4.5864380000           1.5736372883
                  3.7537700000           0.36380422981
            S    1   1.00
                  0.84187717437          1.0000000
            S    1   1.00
                  0.38160666177          1.0000000
            S    1   1.00
                  0.85819911368D-01      1.0000000
            S    1   1.00
                  0.32702330370D-01      1.0000000
            P    4   1.00
                  3.0700630000          -0.51025115881
                  2.2379640000           0.53570598017
                  0.80801969671          0.63102216351
                  0.35783343432          0.30205908942
            P    1   1.00
                  0.13820085283          1.0000000
            P    1   1.00
                  0.70500000000D-01      1.0000000
            P    1   1.00
                  0.0360000              1.0000000
            D    4   1.00
                  4.6170975867          -0.13574476955D-01
                  1.5663438480           0.20374310496
                  0.66952425826          0.42997453105
                  0.27140946867          0.4179975484761
            D    1   1.00
                  0.10054426592          1.0000000
            F    1   1.00
                  0.5227000              1.0000000
            ****
            -Mo     0
            S    3   1.00
                  7.2033800000          -0.89310617237
                  5.0522950000           1.6074095756
                  2.9135330000           0.27804186088
            S    1   1.00
                  0.97858218681          1.0000000
            S    1   1.00
                  0.44369153753          1.0000000
            S    1   1.00
                  0.92150090705D-01      1.0000000
            S    1   1.00
                  0.34802246935D-01      1.0000000
            P    4   1.00
                  3.1518660000          -0.71873040872
                  2.4534820000           0.76442887870
                  0.85030192180          0.64808585640
                  0.36918237179          0.26792115234
            P    1   1.00
                  0.13490627460          1.0000000
            P    1   1.00
                  0.71800000000D-01      1.0000000
            P    1   1.00
                  0.38200000000D-01      1.0000000
            D    4   1.00
                  5.0044445497          -0.21587364862D-01
                  1.7736823324           0.20958680086
                  0.76950591696          0.43730880599
                  0.31530878939          0.41123927009
            D    1   1.00
                  0.11754374390          1.0000000
            F    1   1.00
                  0.6554500              1.0000000
            ****
            -Tc     0
            S    3   1.00
                  7.4344020000          -1.1436289973
                  5.5513270000           1.8752000559
                  3.0230860000           0.23952854431
            S    1   1.00
                  1.0647443990           1.0000000
            S    1   1.00
                  0.48127808497          1.0000000
            S    1   1.00
                  0.98299016952D-01      1.0000000
            S    1   1.00
                  0.36659977936D-01      1.0000000
            P    4   1.00
                  3.4490050000          -0.72277510434
                  2.6927370000           0.76458962802
                  0.94427370692          0.64533225171
                  0.41348148619          0.27195668811
            P    1   1.00
                  0.15488152305          1.0000000
            P    1   1.00
                  0.79000000000D-01      1.0000000
            P    1   1.00
                  0.40300000000D-01      1.0000000
            D    4   1.00
                  5.0906268699          -0.32176405405D-01
                  2.0156178510           0.21280802536
                  0.88113887240          0.44403309175
                  0.36427094833          0.40796933085
            D    1   1.00
                  0.13678402297          1.0000000
            F    1   1.00
                  0.7908500              1.0000000
            ****
            -Ru     0
            S    3   1.00
                  7.9365700000          -1.1772083350
                  5.9842450000           1.6197059592
                  4.8822200000           0.51065807556
            S    1   1.00
                  1.1031002163           1.0000000
            S    1   1.00
                  0.49818875261          1.0000000
            S    1   1.00
                  0.10678711393          1.0000000
            S    1   1.00
                  0.39191775872D-01      1.0000000
            P    4   1.00
                  3.7546090000          -0.70777873563
                  2.9165710000           0.74954391484
                  1.0322209568           0.64660609645
                  0.45249553774          0.27029086816
            P    1   1.00
                  0.16987042198          1.0000000
            P    1   1.00
                  0.85500000000D-01      1.0000000
            P    1   1.00
                  0.43000000000D-01      1.0000000
            D    4   1.00
                  5.7341846619          -0.35266111560D-01
                  2.2483686294           0.21802502222
                  0.98376978359          0.44709565013
                  0.40379445583          0.40371732508
            D    1   1.00
                  0.14978618173          1.0000000
            F    1   1.00
                  0.9431400              1.0000000
            ****
            -Rh     0
            S    3   1.00
                  7.9177440000           0.14014042010165D+01
                  6.8412070000          -0.17975072656312D+01
                  2.9598400000          -0.16225754496571
            S    1   1.00
                  1.3166643441            .87495110714057
            S    1   1.00
                  0.56907152172          1.0000000
            S    1   1.00
                  0.10059695193          1.0000000
            S    1   1.00
                  0.37071460798D-01      1.0000000
            P    4   1.00
                  4.1360790000          -0.55183328017626
                  2.9462810000           0.61370533515352
                  1.0792431924           0.64005434538256
                  0.46611217769          0.25958050755066
            P    1   1.00
                  0.17453169991          1.0000000
            P    1   1.00
                  0.84600000000D-01      1.0000000
            P    1   1.00
                  0.0410000              1.0000000
            D    4   1.00
                  6.8847131641          -0.15962387984517D-01
                  2.3837304391           0.23047555828858
                  1.0184384022           0.44075804027937
                  0.39957494644          0.39567661995894
            D    1   1.00
                  0.13951120264          1.0000000
            F    1   1.00
                  1.0949900              1.0000000
            ****
            -Pd     0
            S    3   1.00
                  8.4756400000           1.2392391076
                  7.1657170000          -1.6563109970
                  3.1821100000          -0.13178619060
            S    1   1.00
                  1.3973644196           1.0000000
            S    1   1.00
                  0.60532955868          1.0000000
            S    1   1.00
                  0.10229514209          1.0000000
            S    1   1.00
                  0.37338972881D-01      1.0000000
            P    4   1.00
                  4.2460970000          -0.82324104973
                  3.3925940000           0.87084659933
                  1.1975891264           0.63512225791
                  0.52673750585          0.27225338752
            P    1   1.00
                  0.20607094098          1.0000000
            P    1   1.00
                  0.87300000000D-01      1.0000000
            P    1   1.00
                  0.37000000000D-01      1.0000000
            D    4   1.00
                  7.3613290985          -0.17199885828D-01
                  2.6291037258           0.23313745275
                  1.1292744634           0.44536385867
                  0.44471659896          0.39293650406
            D    1   1.00
                  0.15544893836          1.0000000
            F    1   1.00
                  1.2462900              1.0000000
            ****
            -Ag     0
            S    3   1.00
                  9.0884420000          -1.9808918797
                  7.5407310000           2.7554513347
                  2.7940050000           0.22715408381
            S    1   1.00
                  1.4918135849           1.0000000
            S    1   1.00
                  0.63579159445          1.0000000
            S    1   1.00
                  0.10368414161          1.0000000
            S    1   1.00
                  0.37460004363D-01      1.0000000
            P    4   1.00
                  4.4512400000          -0.99352103771
                  3.6752630000           1.0500525237
                  1.2610620905           0.64747532537
                  0.54212477498          0.25621550723
            P    1   1.00
                  0.20221617026          1.0000000
            P    1   1.00
                  0.91300000000D-01      1.0000000
            P    1   1.00
                  0.0412000              1.0000000
            D    4   1.00
                  7.7956672292          -0.17042912377D-01
                  2.8926510238           0.23446154803
                  1.2474273203           0.44765877533
                  0.49313817671          0.39064954560
            D    1   1.00
                  0.17285032603          1.0000000
            F    1   1.00
                  1.3971100              1.0000000
            ****
            -Cd     0
            S    3   1.00
                  9.7270110000          -1.7930075316
                  7.8375230000           2.6110318971
                  5.0891940000           0.10748428949
            S    1   1.00
                  1.4981738327           1.0000000
            S    1   1.00
                  0.67281383129          1.0000000
            S    1   1.00
                  0.13297424875          1.0000000
            S    1   1.00
                  0.46915090488D-01      1.0000000
            P    4   1.00
                  4.7427160000          -1.0411923051
                  3.9366550000           1.1003682332
                  1.3569243142           0.65366639411
                  0.58791569541          0.24632369113
            P    1   1.00
                  0.21371239619          1.0000000
            P    1   1.00
                  0.10500000000          1.0000000
            P    1   1.00
                  0.0516000              1.0000000
            D    4   1.00
                  7.8631040859          -0.21376239365D-01
                  3.2935059133           0.22596399568
                  1.4503676025           0.45294402972
                  0.59373316766          0.39218971958231D+00
            D    1   1.00
                  0.21760141520          1.0000000
            F    1   1.00
                  1.5981300              1.0000000
            ****
            -In     0
            S    6   1.00
                283.52297445             0.70132141424D-03
                 23.324282101           -0.90887432418D-01
                 16.868026844            0.28096825177
                  6.7866498137          -0.70697832452
                  1.6782596016           0.98671644913
                  0.78396870439          0.62568576302
            S    2   1.00
                  1.8276654775          -0.34151640249
                  0.83753492534         -0.59696724334
            S    1   1.00
                  0.16643068973          1.0000000
            S    1   1.00
                  0.61143742809D-01      1.0000000
            S    1   1.00
                  0.25528481617D-01      1.0000000
            P    4   1.00
                 14.699191826            0.92248042349D-01
                  8.8709038051          -0.32437029300
                  1.1342905889           0.61162217018
                  0.52667652433          0.17609640386
            P    1   1.00
                  2.3284433667           1.0000000
            P    1   1.00
                  0.16859144934          1.0000000
            P    1   1.00
                  0.50070381081D-01      1.0000000
            D    5   1.00
                 31.378655926            0.54007004722D-02
                 18.290046326           -0.11208558948D-01
                  3.2551894590           0.30384519161
                  1.3874842584           0.54078109979
                  0.54248962672          0.38232680038
            D    1   1.00
                  0.18000000000          1.0000000
            D    1   1.00
                  0.41325112998D-01      1.0000000
            ****
            -Sn     0
            S    6   1.00
                375.95156177             0.15224884228D-02
                 23.661818008           -0.16776065030
                 19.946281315            0.33989090393
                  6.8240270454          -0.84441791529
                  1.8771488722           0.92646952846
                  0.82033199226          0.53091094490
            S    2   1.00
                 10.341549887           -0.90331119154D-02
                  1.3672524155           0.22980877714
            S    1   1.00
                  0.18314843823          1.0000000
            S    1   1.00
                  0.69547226146D-01      1.0000000
            S    1   1.00
                  0.34867474697D-01      1.0000000
            P    4   1.00
                 21.293597748            0.37103218279D-01
                  8.8171842499          -0.32351709661
                  1.2347028371           0.83846760898
                  0.57869142617          0.23294977050
            P    1   1.00
                  2.5084050284           1.0000000
            P    1   1.00
                  0.21298577719          1.0000000
            P    1   1.00
                  0.67364584657D-01      1.0000000
            D    5   1.00
                 39.693023177            0.39185734275D-02
                 20.852179275           -0.68210073667D-02
                  3.6907832774           0.27938420495
                  1.5849404530           0.52607409874
                  0.62772693365          0.36149465348
            D    1   1.00
                  0.20500000000          1.0000000
            D    1   1.00
                  0.54356625231D-01      1.0000000
            ****
            -Sb     0
            S    6   1.00
                372.76139166             0.15878057239D-02
                 22.689478596           -0.15027605583
                 18.391547037            0.35915813039
                  7.6406271414          -0.74805091065
                  1.9052000235           0.92017581656
                  0.93007107773          0.46754079597
            S    2   1.00
                 10.584496987           -0.14845336778D-01
                  1.4680242769           0.35289492025
            S    1   1.00
                  0.21621190032          1.0000000
            S    1   1.00
                  0.83546307041D-01      1.0000000
            S    1   1.00
                  0.43729879440D-01      1.0000000
            P    4   1.00
                 15.926550950            0.13206950012
                 10.052739237           -0.41511149340
                  1.2682183726           0.74197972626
                  0.57196620929          0.15580772750
            P    1   1.00
                  2.6190751238           1.0000000
            P    1   1.00
                  0.25183282652          1.0000000
            P    1   1.00
                  0.83389127684D-01      1.0000000
            D    5   1.00
                 45.485063360            0.32556415807D-02
                 18.504059617           -0.54952972010D-02
                  3.9156032308           0.27988806353
                  1.7142196009           0.51273377761
                  0.69675478242          0.33288802736
            D    1   1.00
                  0.23060000000          1.0000000
            D    1   1.00
                  0.66830850850D-01      1.0000000
            ****
            -Te     0
            S    6   1.00
                396.47954659             0.26307731203D-02
                 21.919773309           -0.13203517066
                 18.061271390            0.36203197834
                  8.1403463241          -0.75591120276
                  2.0705998798           0.79192928400
                  0.97715185085          0.40558342540
            S    2   1.00
                 11.263563841           -0.15212984183D-01
                  1.6122696062           0.35202140517
            S    1   1.00
                  0.25095401705          1.0000000
            S    1   1.00
                  0.97478452576D-01      1.0000000
            S    1   1.00
                  0.38352170654D-01      1.0000000
            P    4   1.00
                 17.479502221            0.11517799182
                 10.433943171           -0.41205302672
                  1.3623024763           0.78760578076
                  0.59239616258          0.15283299018
            P    1   1.00
                  2.7961737670           1.0000000
            P    1   1.00
                  0.29766401026          1.0000000
            P    1   1.00
                  0.96151090240D-01      1.0000000
            P    1   1.00
                  0.26339831052D-01      1.0000000
            D    5   1.00
                 50.821835991            0.33763474774D-02
                 18.884095378           -0.35221408938D-02
                  4.2527304630           0.28254216065
                  1.8757557092           0.52039372916
                  0.77069282849          0.32213541689
            D    1   1.00
                  0.25000000000          1.0000000
            D    1   1.00
                  0.66543837442D-01      1.0000000
            ****
            -I     0
            S    6   1.00
                445.90489176             0.20037290389D-02
                 23.336842412           -0.14989397324
                 19.583446104            0.36436474913
                  8.5112089186          -0.75538138199
                  2.1996161861           0.82816359356
                  1.0668970454           0.42161048110
            S    2   1.00
                 11.720547572           -0.16160234511D-01
                  1.7625986449           0.35271525193
            S    1   1.00
                  0.28697476318          1.0000000
            S    1   1.00
                  0.11227609607          1.0000000
            S    1   1.00
                  0.45123635492D-01      1.0000000
            P    4   1.00
                 20.499027254            0.77159335656D-01
                 10.558754576           -0.38370372780
                  1.5015895485           0.83554174719
                  0.64597173095          0.16787259488
            P    1   1.00
                  3.0288656771           1.0000000
            P    1   1.00
                  0.34506591841          1.0000000
            P    1   1.00
                  0.11134513813          1.0000000
            P    1   1.00
                  0.29795507230D-01      1.0000000
            D    5   1.00
                 51.235354920            0.40345130346D-02
                 15.616239482           -0.50768108881D-02
                  4.5266002139           0.29151065356
                  2.0529808766           0.51145783605
                  0.87640281623          0.31232025297
            D    1   1.00
                  0.30900000000          1.0000000
            D    1   1.00
                  0.77987255180D-01      1.0000000
            ****
            -Xe     0
            S    5   1.00
               6420.2481656              0.25092173886D-03
                983.54530664             0.16251948178D-02
                219.43881364             0.46037106451D-02
                 23.012587807           -0.14698707182
                 18.048324490            0.57524870348
            S    2   1.00
                 11.752550163            0.66038420156
                  6.2390917199           0.38470524721
            S    1   1.00
                  2.6257211320           1.0000000
            S    1   1.00
                  1.2905042943           1.0000000
            S    1   1.00
                  0.36204185060          1.0000000
            S    1   1.00
                  0.14069888091          1.0000000
            S    1   1.00
                  0.50201095588D-01      1.0000000
            P    4   1.00
                 13.960683826           -0.50950157807D-01
                  4.0928947097           0.36669211800
                  2.2546815460           0.72619456861
                  1.1546596184           0.35555871740
            P    3   1.00
                193.81432545             0.95394802497D-03
                 21.725228086            0.57393353332D-01
                  9.8891605641          -0.27974266640
            P    1   1.00
                  0.52321923128          1.0000000
            P    1   1.00
                  0.21945569800          1.0000000
            P    1   1.00
                  0.86158996836D-01      1.0000000
            P    1   1.00
                  0.23749464135D-01      1.0000000
            D    6   1.00
                135.60300038             0.81873543290D-03
                 38.727062692            0.60897654151D-02
                 15.377328089           -0.92782985596D-02
                  5.2602537686           0.22890785589
                  2.6590627424           0.44434407051
                  1.2938205124           0.36029482992
            D    1   1.00
                  0.58050830139          1.0000000
            D    1   1.00
                  0.18000000000          1.0000000
            D    1   1.00
                  0.68002755933D-01      1.0000000
            F    1   1.00
                  2.5000000              1.0000000
            F    1   1.00
                  0.49652793             1.0000000
            ****
            -Cs     0
            S    3   1.00
                  5.8778113443           0.12859994983
                  4.3631538286          -0.34632569725
                  1.8048475155           0.69930637051
            S    1   1.00
                  0.37485237136          1.0000000
            S    1   1.00
                  0.16384858778          1.0000000
            S    1   1.00
                  0.27230462048D-01      1.0000000
            S    1   1.00
                  0.11991533212D-01      1.0000000
            P    4   1.00
                  4.2751856154           0.45723074174D-01
                  1.9656663360          -0.25019961976
                  0.47689195212          0.55660850066
                  0.21529749588          0.58218553406
            P    1   1.00
                  0.91450850296D-01      1.0000000
            P    1   1.00
                  0.17592078473D-01      1.0000000
            P    1   1.00
                  0.33986441258D-02      1.0000000
            D    1   1.00
                  0.1330000              1.0000000
            D    1   1.00
                  0.33216214821D-01      1.0000000
            ****
            -Ba     0
            S    3   1.00
                  2.3961900000          -5.9554766710
                  2.2433050000           6.6805648241
                  0.71740200000         -0.57055347037
            S    1   1.00
                  0.27420073547          1.0000000
            S    1   1.00
                  0.40933264188D-01      1.0000000
            S    1   1.00
                  0.18060156423D-01      1.0000000
            P    4   1.00
                  2.9267420000           0.79815276764
                  2.5207180000          -1.0707548832
                  0.67578180854          0.34940781448
                  0.31985844531          0.65041110673
            P    1   1.00
                  0.13221792446          1.0000000
            P    1   1.00
                  0.33039565349D-01      1.0000000
            P    1   1.00
                  0.14159090510D-01      1.0000000
            D    4   1.00
                  0.9663150             -0.9089380
                  0.8938280              0.9472400
                  0.2731950              0.3220570
                  0.1038910              0.4732600
            D    1   1.00
                  0.0355780              0.365977
            F    4   1.00
                 10.00                   0.073
                  3.20                   0.210
                  1.00                   0.350
                  0.32                   0.360
            ****
            -La     0
            S    2   1.00
                  5.0873990000          -0.44173707857
                  4.2709780000           0.85812489720
            S    1   1.00
                  2.1823803999           1.0000000
            S    1   1.00
                  0.48954926461          1.0000000
            S    1   1.00
                  0.23292032550          1.0000000
            S    1   1.00
                  0.55595529876D-01      1.0000000
            S    1   1.00
                  0.22795184937D-01      1.0000000
            P    4   1.00
                  3.0251610000          -0.28580266654872D+00
                  2.3820950000           0.51718364643673D+00
                  0.67246658081         -0.44823115995325D+00
                  0.32519427171         -0.58864843929619D+00
            P    1   1.00
                  0.13635489374          1.0000000
            P    1   1.00
                  0.58500000000D-01      1.0000000
            P    1   1.00
                  0.0251000              1.0000000
            D    4   1.00
                  1.2667182018          -0.17445579381106D+00
                  0.89049882672          0.25137236211233D+00
                  0.32947291040          0.44604068239531D+00
                  0.13398788830          0.44878277154181D+00
            D    1   1.00
                  0.51275503081D-01      1.0000000
            F    1   1.00
                  0.2568300              1.0000000
            ****
            -Hf     0
            S    2   1.00
                 14.592485000           -0.80196298812
                 11.547491000            1.5261602829
            S    1   1.00
                  4.9112973928           1.0000000
            S    1   1.00
                  0.79665469409          1.0000000
            S    1   1.00
                  0.34234072894          1.0000000
            S    1   1.00
                  0.98109197714D-01      1.0000000
            S    1   1.00
                  0.36190984443D-01      1.0000000
            P    4   1.00
                  6.7265310000           0.65076205465872
                  5.9599790000          -0.83713508620273
                  1.0921117054           0.50570506286223
                  0.49702823217          0.51965388690539
            P    1   1.00
                  0.20258973792          1.0000000
            P    1   1.00
                  0.82500000000D-01      1.0000000
            P    1   1.00
                  0.0336000              1.0000000
            D    4   1.00
                  3.9820623229          -0.042446023944105
                  1.3077987772           0.18409232564002
                  0.53272310298          0.41484423515705
                  0.20564954488          0.44224303496859
            D    1   1.00
                  0.73099858787D-01      1.0000000
            F    1   1.00
                  0.3154700              1.0000000
            ****
            -Ta     0
            S    2   1.00
                 14.400000000            0.99343296745
                 12.000000000           -1.6510077975
            S    1   1.00
                  5.0701477302           1.0000000
            S    1   1.00
                  0.86033356487          1.0000000
            S    1   1.00
                  0.37158938894          1.0000000
            S    1   1.00
                  0.10745336254          1.0000000
            S    1   1.00
                  0.39142776556D-01      1.0000000
            P    4   1.00
                  7.4188720000           0.26979695152
                  5.6984100000          -0.46968874449
                  1.1777211960           0.50905100155
                  0.54478533555          0.52298161137
            P    1   1.00
                  0.22309270117          1.0000000
            P    1   1.00
                  0.98100000000D-01      1.0000000
            P    1   1.00
                  0.0431000              1.0000000
            D    4   1.00
                  3.9738796278          -0.52799310714D-01
                  1.4528884813           0.18558319471
                  0.61042908544          0.42959071631
                  0.24216276510          0.43497228231503D+00
            D    1   1.00
                  0.87909318337D-01      1.0000000
            F    1   1.00
                  0.3738600              1.0000000
            ****
            -W     0
            S    2   1.00
                 15.000000000           -0.53315505392
                 12.000000000            1.0014141748
            S    1   1.00
                  5.2610967725           1.0000000
            S    1   1.00
                  0.92785370307          1.0000000
            S    1   1.00
                  0.40334458241          1.0000000
            S    1   1.00
                  0.11585976646          1.0000000
            S    1   1.00
                  0.41800474073D-01      1.0000000
            P    4   1.00
                  7.2496570000           0.45857265530
                  6.0848760000          -0.66720686321
                  1.2523777812           0.52090351989
                  0.58569208922          0.51885687511
            P    1   1.00
                  0.24106964301          1.0000000
            P    1   1.00
                  0.98600000000D-01      1.0000000
            P    1   1.00
                  0.0403000              1.0000000
            D    4   1.00
                  4.0131231332          -0.63416491808D-01
                  1.6237452450           0.18452733732
                  0.69187452392          0.44121676843
                  0.27865835325          0.43158409241461D+00
            D    1   1.00
                  0.10225296446          1.0000000
            F    1   1.00
                  0.4319900              1.0000000
            ****
            -Re     0
            S    2   1.00
                 14.781862000           -1.1395193885
                 12.324075000            1.9371421121
            S    1   1.00
                  5.5098597284           1.0000000
            S    1   1.00
                  0.98874104687          1.0000000
            S    1   1.00
                  0.42833312030          1.0000000
            S    1   1.00
                  0.12296804533          1.0000000
            S    1   1.00
                  0.43949851581D-01      1.0000000
            P    4   1.00
                  7.4040050000           0.54510937865
                  6.3502060000          -0.76096056536
                  1.3311713455           0.53252276765
                  0.62659600547          0.51483045040
            P    1   1.00
                  0.25922718696          1.0000000
            P    1   1.00
                  0.11190000000          1.0000000
            P    1   1.00
                  0.04200000000          1.0000000
            D    4   1.00
                  4.0616274916          -0.76667295205D-01
                  1.8487943286           0.18067495215
                  0.78702048429          0.45160766937
                  0.32069843172          0.43261236265745D+00
            D    1   1.00
                  0.11892742980          1.0000000
            F    1   1.00
                  0.4898900              1.0000000
            ****
            -Os     0
            S    2   1.00
                 15.286736000           -1.0647114485
                 12.700638000            1.8433193269
            S    1   1.00
                  5.7094832504           1.0000000
            S    1   1.00
                  1.0689228744           1.0000000
            S    1   1.00
                  0.46783543749          1.0000000
            S    1   1.00
                  0.13253456992          1.0000000
            S    1   1.00
                  0.47101982911D-01      1.0000000
            P    4   1.00
                  7.9362790000           0.33899369659
                  6.3036410000          -0.56379438345
                  1.4351579676           0.52360040577
                  0.68442749722          0.52445339821
            P    1   1.00
                  0.28347394974          1.0000000
            P    1   1.00
                  0.12830000000          1.0000000
            P    1   1.00
                  0.04800000000          1.0000000
            D    4   1.00
                  3.5808150000          -0.42773932262
                  3.1961650000           0.44501403992
                  1.0550226354           0.43689459722
                  0.41588406618          0.48220605798770D+00
            D    1   1.00
                  0.14653507868          1.0000000
            F    1   1.00
                  0.5506500              1.0000000
            ****
            -Ir     0
            S    2   1.00
                 15.293709000           -1.6731899791
                 13.573682000            2.3934378976
            S    1   1.00
                  5.8213436542           1.0000000
            S    1   1.00
                  1.1520364268           1.0000000
            S    1   1.00
                  0.51104895338          1.0000000
            S    1   1.00
                  0.14084043578          1.0000000
            S    1   1.00
                  0.49828673085D-01      1.0000000
            P    4   1.00
                  8.6697960000           0.21469187346391
                  6.2456140000          -0.44863071815131
                  1.5657036153           0.50653393256771
                  0.75577412863          0.54052273352337
            P    1   1.00
                  0.31306011113          1.0000000
            P    1   1.00
                  0.13100000000          1.0000000
            P    1   1.00
                  0.0548000              1.0000000
            D    4   1.00
                  3.6994850000          -0.54840155964653
                  3.3617430000           0.56835425804006
                  1.1177053710           0.44304381513032
                  0.44322534858          0.47078394930144
            D    1   1.00
                  0.15641305125          1.0000000
            F    1   1.00
                  0.6100800              1.0000000
            ****
            -Pt     0
            S    2   1.00
                 16.559563000           -0.53808800717
                 13.892440000            0.91402161377
            S    1   1.00
                  5.8531044732           1.0000000
            S    1   1.00
                  1.2498640609           1.0000000
            S    1   1.00
                  0.55606439459          1.0000000
            S    1   1.00
                  0.13793093812          1.0000000
            S    1   1.00
                  0.48989034059D-01      1.0000000
            P    4   1.00
                  8.1000000000           0.72955608128
                  7.2000000000          -0.95441807252
                  1.5588402917           0.57140490320
                  0.73230402180          0.49508234268
            P    1   1.00
                  0.30270484669          1.0000000
            P    1   1.00
                  0.12300000000          1.0000000
            P    1   1.00
                  0.50000000000D-01      1.0000000
            D    4   1.00
                  4.6299536825          -0.87774450596D-01
                  2.1980241252           0.21158360681
                  0.93629991261          0.46533857641
                  0.37160028160          0.41129165525
            D    1   1.00
                  0.13155928617          1.0000000
            F    1   1.00
                  0.6681300              1.0000000
            ****
            -Au     0
            S    2   1.00
                 20.115299000           -0.15910719389
                 12.193477000            0.79105526778
            S    1   1.00
                  6.0735294368           1.0000000
            S    1   1.00
                  1.3174451569           1.0000000
            S    1   1.00
                  0.58596768244          1.0000000
            S    1   1.00
                  0.13875427354          1.0000000
            S    1   1.00
                  0.48876985527D-01      1.0000000
            P    4   1.00
                  8.6096650000           0.50053018599
                  7.3353260000          -0.72681584494
                  1.6575296365           0.57315511417
                  0.78159310216          0.49579068859
            P    1   1.00
                  0.32384840661          1.0000000
            P    1   1.00
                  0.13220000000          1.0000000
            P    1   1.00
                  0.0540000              1.0000000
            D    4   1.00
                  4.1439490000          -0.37099566643
                  3.5682570000           0.40197233762
                  1.2345757130           0.46001988624
                  0.48190232338          0.46152130957882D+00
            D    1   1.00
                  0.16490636769          1.0000000
            F    1   1.00
                  0.7248200              1.0000000
            ****
            -Hg     0
            S    2   1.00
                 26.842049000           -0.26845096483D-01
                 10.320909000            0.81771278143
            S    1   1.00
                  6.3656242291           1.0000000
            S    1   1.00
                  1.3898932095           1.0000000
            S    1   1.00
                  0.63706742699          1.0000000
            S    1   1.00
                  0.16047725098          1.0000000
            S    1   1.00
                  0.56410423453D-01      1.0000000
            P    4   1.00
                  9.7729900000           0.21210940502
                  7.1690950000          -0.44026342153
                  1.7559567931           0.58406314464
                  0.83145670425          0.49359746203
            P    1   1.00
                  0.34494917659          1.0000000
            P    1   1.00
                  0.15540000000          1.0000000
            P    1   1.00
                  0.07000000000          1.0000000
            D    4   1.00
                  4.2800000000          -0.32033414305491
                  3.4800000000           0.37748470203231
                  1.2535869926           0.48342275878173
                  0.50841366863          0.43493523158359
            D    1   1.00
                  0.18501599388          1.0000000
            F    1   1.00
                  0.7956900              1.0000000
            ****
            -Tl     0
            S    6   1.00
                 45.356924655            0.50938157397D-02
                 20.278843336           -0.14805704314
                 14.420612394            0.36768453564
                  6.2161909754          -0.66820394623
                  1.5002511178           0.96232806743
                  0.76330879305          0.33175999361
            S    2   1.00
                  7.8193195283          -0.18828631537D-01
                  1.3176904042           0.32093431467
            S    1   1.00
                  0.17643545481          1.0000000
            S    1   1.00
                  0.65296835238D-01      1.0000000
            S    1   1.00
                  0.24592841139D-01      1.0000000
            P    4   1.00
                  9.0323058024           0.22738839085
                  7.5356419671          -0.35117975889
                  1.0521421998           0.25690085604
                  0.50303932656          0.84549942764D-01
            P    1   1.00
                  2.0067660913           1.0000000
            P    1   1.00
                  0.16675605056          1.0000000
            P    1   1.00
                  0.48596401464D-01      1.0000000
            D    5   1.00
                  9.4421940760           0.58250776986D-01
                  7.4410003381          -0.11789199301
                  1.9831617772           0.34232057636
                  0.91671748567          0.47557282350
                  0.39647207885          0.30528029435
            D    1   1.00
                  0.15500000000          1.0000000
            D    1   1.00
                  0.39237960293D-01      1.0000000
            ****
            -Pb     0
            S    6   1.00
                 55.727520333            0.29681153058D-02
                 20.302912827           -0.14352634362
                 14.558628750            0.37554188507
                  6.5370530973          -0.67253099800
                  1.5933900686           0.95887533909
                  0.83051419711          0.32593632538
            S    2   1.00
                  8.0719473648          -0.20412061217D-01
                  1.4165737490           0.32865829049
            S    1   1.00
                  0.20418933370          1.0000000
            S    1   1.00
                  0.77159007761D-01      1.0000000
            S    1   1.00
                  0.33059793391D-01      1.0000000
            P    4   1.00
                  9.5531412199           0.20542943990
                  7.5327685129          -0.36407590058
                  1.1185539567           0.32217481686
                  0.53739855255          0.96677743015D-01
            P    1   1.00
                  2.1359869828           1.0000000
            P    1   1.00
                  0.20027494801          1.0000000
            P    1   1.00
                  0.63408011513D-01      1.0000000
            D    5   1.00
                 13.494505735            0.11571042371D-01
                  7.0609770411          -0.66746645076D-01
                  2.1581835375           0.33978760942
                  1.0148541418           0.48523039273
                  0.44632672920          0.29682924018
            D    1   1.00
                  0.17500000000          1.0000000
            D    1   1.00
                  0.50585085346D-01      1.0000000
            ****
            -Bi     0
            S    6   1.00
                175.19632102             0.80278879028D-03
                 19.820147783           -0.14624461250
                 14.960110102            0.37435719885
                  6.7065785571          -0.68476017748
                  1.7391967524           0.90967322081
                  0.94504730591          0.38695797807
            S    2   1.00
                  8.4636832909          -0.20037183144D-01
                  1.5317838545           0.31054408682
            S    1   1.00
                  0.23405391503          1.0000000
            S    1   1.00
                  0.90268814613D-01      1.0000000
            S    1   1.00
                  0.41577775054D-01      1.0000000
            P    4   1.00
                 10.672046293            0.14391258793
                  7.1992185915          -0.37994608603
                  1.5359697528           0.53268032065
                  0.72201275727          0.23037698678
            P    1   1.00
                  2.8508661858           1.0000000
            P    1   1.00
                  0.23769418731          1.0000000
            P    1   1.00
                  0.78768140453D-01      1.0000000
            D    5   1.00
                 15.834273510            0.85062993231D-02
                  7.0956896087          -0.65954380016D-01
                  2.3363137007           0.33707163406
                  1.1208861366           0.49128719933
                  0.50309487376          0.29095930644
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.62256480090D-01      1.0000000
            ****
            -Po     0
            S    6   1.00
                278.13783916             0.91690497839D-03
                 19.659291105           -0.14713009283
                 15.016229647            0.38790413631
                  7.1149978720          -0.67059966298
                  1.7879214122           0.91212928327
                  0.94021655206          0.29153755200
            S    2   1.00
                  8.7584161749          -0.21561417525D-01
                  1.6503945866           0.31638990001
            S    1   1.00
                  0.26329582133          1.0000000
            S    1   1.00
                  0.10190654304          1.0000000
            S    1   1.00
                  0.36854928339D-01      1.0000000
            P    4   1.00
                 10.445945973            0.23631841405
                  8.0293101888          -0.45017818996
                  1.3588798023           0.44160334658
                  0.66829182929          0.14575285544
            P    1   1.00
                  2.4460635387           1.0000000
            P    1   1.00
                  0.27242942777          1.0000000
            P    1   1.00
                  0.88796031338D-01      1.0000000
            P    1   1.00
                  0.24278917089D-01      1.0000000
            D    5   1.00
                 18.292670150            0.72030963652D-02
                  7.1695578539          -0.66160544754D-01
                  2.5029225180           0.34363449378
                  1.2115945443           0.50529101033
                  0.54713334240          0.28301155453
            D    1   1.00
                  0.21500000000          1.0000000
            D    1   1.00
                  0.60680939679D-01      1.0000000
            ****
            -At     0
            S    6   1.00
                303.23376176             0.63504969788D-03
                 20.289449240           -0.13823165350
                 15.383783126            0.38333193283
                  7.4702184232          -0.66837560338
                  1.8731608346           0.91545877992
                  0.97426847543          0.25559567998
            S    2   1.00
                  8.9610112498          -0.23092977605D-01
                  1.7804284294           0.31690635939
            S    1   1.00
                  0.29269461143          1.0000000
            S    1   1.00
                  0.11395353119          1.0000000
            S    1   1.00
                  0.42558321816D-01      1.0000000
            P    4   1.00
                 10.722023134            0.26194870008
                  8.4823338656          -0.46607228264
                  1.3474291294           0.42119853309
                  0.62824011467          0.10643224457
            P    1   1.00
                  2.4814896839           1.0000000
            P    1   1.00
                  0.31036518470          1.0000000
            P    1   1.00
                  0.10144862043          1.0000000
            P    1   1.00
                  0.26996558228D-01      1.0000000
            D    5   1.00
                 20.799819604            0.65227965381D-02
                  7.1664616770          -0.67780885217D-01
                  2.6934397048           0.33954991335
                  1.3175112423           0.50899559178
                  0.59997066293          0.27526771759
            D    1   1.00
                  0.23500000000          1.0000000
            D    1   1.00
                  0.67929272623D-01      1.0000000
            ****
            -Rn     0
            S    5   1.00
               5187.7442468              0.16097034848D-03
                768.14491207             0.10508214789D-02
                159.35182065             0.27375438093D-02
                 21.863432724           -0.55045904905
                 18.388689978            0.78321373922
            S    2   1.00
                 24.816226448           -0.82636797204D-01
                  7.2923301677           1.0926256000
            S    1   1.00
                  2.0850437166           1.0000000
            S    1   1.00
                  1.0915245945           1.0000000
            S    1   1.00
                  0.34915708428          1.0000000
            S    1   1.00
                  0.13648422952          1.0000000
            S    1   1.00
                  0.46837581728D-01      1.0000000
            P    4   1.00
                  9.0845000304          -0.23093917426
                  6.2631489717           0.39747614192
                  2.2545193734           0.83026693838
                  1.1180666918           0.51467013112
            P    3   1.00
                194.68918723             0.26265814046D-03
                 11.210013525            0.19952302621
                  7.5298316489          -0.45994479561
            P    1   1.00
                  0.47444492594          1.0000000
            P    1   1.00
                  0.20172354616          1.0000000
            P    1   1.00
                  0.79503144392D-01      1.0000000
            P    1   1.00
                  0.22264519316D-01      1.0000000
            D    6   1.00
                 75.302723665            0.73590238429D-03
                 17.965913830            0.89490827389D-02
                  7.3741298033          -0.76641663693D-01
                  3.2296258578           0.22975404602
                  1.7937840508           0.43991495311
                  0.94633319732          0.35259395198
            D    1   1.00
                  0.46860482223          1.0000000
            D    1   1.00
                  0.20000000000          1.0000000
            D    1   1.00
                  0.68815941916D-01      1.0000000
            F    1   1.00
                  2.1000000              1.0000000
            F    1   1.00
                  0.4180600              1.0000000
            ****
            
            -RB     0
            RB-ECP     3     28
            f potential
              1
            2      3.8431140            -12.3169000
            s-f potential
              3
            2      5.0365510             89.5001980
            2      1.9708490              0.4937610
            2      3.8431140             12.3169000
            p-f potential
              3
            2      4.2583410             58.5689740
            2      1.4707090              0.4317910
            2      3.8431140             12.3169000
            d-f potential
              3
            2      3.0231270             26.2248980
            2      0.6503830              0.9628390
            2      3.8431140             12.3169000
            -SR     0
            SR-ECP     3     28
            f potential
              1
            2      4.6339750            -15.8059920
            s-f potential
              3
            2      7.4000740            135.4794300
            2      3.6063790             17.5344630
            2      4.6339750             15.8059920
            p-f potential
              3
            2      6.4848680             88.3597090
            2      3.2880530             15.3943720
            2      4.6339750             15.8059920
            d-f potential
              3
            2      4.6228410             29.8889870
            2      2.2469040              6.6594140
            2      4.6339750             15.8059920
            -Y     0
            Y-ECP     3     28
            f potential
              2
            2      6.5842120            -19.12219811
            2      3.2921060             -2.43637543
            s-f potential
              4
            2      7.4880494            135.15384412
            2      3.7440247             15.55244130
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            p-f potential
              4
            2      6.4453772             87.78499167
            2      3.2226886             11.56406599
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            d-f potential
              4
            2      4.6584472             29.70100072
            2      2.3292236              5.53996847
            2      6.5842120             19.12219811
            2      3.2921060              2.43637543
            -ZR     0
            ZR-ECP     3     28
            f potential
              2
            2      7.5400000            -21.09377605
            2      3.7700000             -3.08069427
            s-f potential
              4
            2      8.2000000            150.26759106
            2      4.0897278             18.97621650
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            p-f potential
              4
            2      7.1100000             99.62212372
            2      3.5967980             14.16873329
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            d-f potential
              4
            2      5.3500000             35.04512355
            2      2.4918215              6.11125948
            2      7.5400000             21.09377605
            2      3.7700000              3.08069427
            -NB     0
            NB-ECP     3     28
            f potential
              2
            2      8.4900000            -22.92954996
            2      4.2500000             -3.66630986
            s-f potential
              4
            2      8.9000000            165.17914349
            2      4.4300000             21.99297437
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            p-f potential
              4
            2      7.7700000            111.79441445
            2      3.9600000             16.63348326
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            d-f potential
              4
            2      6.0500000             38.11224880
            2      2.8400000              8.03916727
            2      8.4900000             22.92954996
            2      4.2500000              3.66630986
            -MO     0
            MO-ECP     3     28
            f potential
              2
            2      9.4500000            -24.80517707
            2      4.7200000             -4.15378155
            s-f potential
              4
            2      9.7145938            180.10310850
            2      4.6805004             24.99722791
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            p-f potential
              4
            2      8.1421366            123.77275231
            2      4.6259863             19.53022800
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            d-f potential
              4
            2      6.6184148             48.37502229
            2      3.2487516              8.89205274
            2      9.4500000             24.80517707
            2      4.7200000              4.15378155
            -TC     0
            TC-ECP     3     28
            f potential
              2
            2     10.4000000            -26.56244747
            2      5.2000000             -4.58568054
            s-f potential
              4
            2     10.4223462            195.15916591
            2      5.0365160             28.09260333
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            p-f potential
              4
            2      8.9504494            135.28456622
            2      4.8544394             21.80650430
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            d-f potential
              4
            2      6.9456968             54.32972942
            2      3.9705849             11.15506795
            2     10.4000000             26.56244747
            2      5.2000000              4.58568054
            -RU     0
            RU-ECP     3     28
            f potential
              2
            2     11.3600000            -28.34061627
            2      5.6800000             -4.94462923
            s-f potential
              4
            2     11.1052693            209.82297122
            2      5.4147454             30.65472642
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            p-f potential
              4
            2      9.7712707            146.33618228
            2      5.0739908             24.12787723
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            d-f potential
              4
            2      7.6714231             67.51589667
            2      4.1365647              9.87010415
            2     11.3600000             28.34061627
            2      5.6800000              4.94462923
            -RH     0
            RH-ECP     3     28
            f potential
              2
            2     12.3100000            -30.09345572
            2      6.1600000             -5.21848192
            s-f potential
              4
            2     11.7200000            225.34775353
            2      5.8200000             32.82318898
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            p-f potential
              4
            2     10.4200000            158.70941159
            2      5.4500000             26.44410049
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            d-f potential
              4
            2      8.8200000             62.75862572
            2      3.8700000             10.97871947
            2     12.3100000             30.09345572
            2      6.1600000              5.21848192
            -PD     0
            PD-ECP     3     28
            f potential
              2
            2     13.2700000            -31.92955431
            2      6.6300000             -5.39821694
            s-f potential
              4
            2     12.4300000            240.22904033
            2      6.1707594             35.17194347
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            p-f potential
              4
            2     11.0800000            170.41727605
            2      5.8295541             28.47213287
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            d-f potential
              4
            2      9.5100000             69.01384488
            2      4.1397811             11.75086158
            2     13.2700000             31.92955431
            2      6.6300000              5.39821694
            -AG     0
            AG-ECP     3     28
            f potential
              2
            2     14.2200000            -33.68992012
            2      7.1100000             -5.53112021
            s-f potential
              4
            2     13.1300000            255.13936452
            2      6.5100000             36.86612154
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            p-f potential
              4
            2     11.7400000            182.18186871
            2      6.2000000             30.35775148
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            d-f potential
              4
            2     10.2100000             73.71926087
            2      4.3800000             12.50211712
            2     14.2200000             33.68992012
            2      7.1100000              5.53112021
            -CD     0
            CD-ECP     3     28
            f potential
              2
            2     15.1847957            -35.47662555
            2      7.5923978             -5.61767685
            s-f potential
              4
            2     13.8358689            270.00948324
            2      6.8572704             38.76730798
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            p-f potential
              4
            2     12.4049710            193.82962939
            2      6.5677995             31.89652523
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            d-f potential
              4
            2     10.8969253             79.19364700
            2      4.6411649             13.23082674
            2     15.1847957             35.47662555
            2      7.5923978              5.61767685
            -IN     0
            IN-ECP     3     28
            f potential
              2
            2     12.53905600           -13.72807800
            2     12.55256100           -18.20686600
            s-f potential
              4
            2     15.39282200           281.12235000
            2      8.05586400            61.90147000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            p-f potential
              6
            2     13.92867200            67.46215400
            2     13.34723400           134.94925000
            2      7.61413200            14.74614000
            2      7.31836500            29.63926200
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            d-f potential
              6
            2     14.03471500            35.49325400
            2     14.51161600            53.17877300
            2      5.55055000             9.17728100
            2      5.05941500            12.39241000
            2     12.53905600            13.72807800
            2     12.55256100            18.20686600
            -SN     0
            SN-ECP     3     28
            f potential
              2
            2     12.28234800           -12.57633300
            2     12.27215000           -16.59594400
            s-f potential
              4
            2     17.42041400           279.98868200
            2      7.63115500            62.37781000
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            p-f potential
              6
            2     16.13102400            66.16252300
            2     15.62807700           132.17439600
            2      7.32560800            16.33941700
            2      6.94251900            32.48895900
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            d-f potential
              6
            2     15.51497600            36.38744100
            2     15.18816000            54.50784100
            2      5.45602400             8.69682300
            2      5.36310500            12.84020800
            2     12.28234800            12.57633300
            2     12.27215000            16.59594400
            -SB     0
            SB-ECP     3     28
            f potential
              2
            2     14.44497800           -15.36680100
            2     14.44929500           -20.29613800
            s-f potential
              4
            2     16.33086500           281.07158100
            2      8.55654200            61.71660400
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            p-f potential
              6
            2     14.47033700            67.45738000
            2     13.81619400           134.93350300
            2      8.42492400            14.71634400
            2      8.09272800            29.51851200
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            d-f potential
              6
            2     14.88633100            35.44781500
            2     15.14631900            53.14346600
            2      5.90826700             9.17922300
            2      5.59432200            13.24025300
            2     14.44497800            15.36680100
            2     14.44929500            20.29613800
            -TE     0
            TE-ECP     3     28
            f potential
              2
            2     15.20616800           -15.74545000
            2     15.20170200           -20.74244800
            s-f potential
              4
            2     16.81447300           281.04584300
            2      8.79352600            61.62065600
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            p-f potential
              6
            2     14.87780100            67.44946400
            2     14.26973100           134.90430400
            2      8.72443500            14.68954700
            2      8.29151500            29.41506300
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            d-f potential
              6
            2     15.20500800            35.43205700
            2     15.22584800            53.13568700
            2      6.07176900             9.06980200
            2      5.80476000            13.12230400
            2     15.20616800            15.74545000
            2     15.20170200            20.74244800
            -I     0
            I-ECP     3     28
            f potential
              4
            2     19.45860900           -21.84204000
            2     19.34926000           -28.46819100
            2      4.82376700            -0.24371300
            2      4.88431500            -0.32080400
            s-f potential
              7
            2     40.01583500            49.99429300
            2     17.42974700           281.02531700
            2      9.00548400            61.57332600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            p-f potential
              8
            2     15.35546600            67.44284100
            2     14.97183300           134.88113700
            2      8.96016400            14.67505100
            2      8.25909600            29.37566600
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            d-f potential
              10
            2     15.06890800            35.43952900
            2     14.55532200            53.17605700
            2      6.71864700             9.06719500
            2      6.45639300            13.20693700
            2      1.19177900             0.08933500
            2      1.29115700             0.05238000
            2     19.45860900            21.84204000
            2     19.34926000            28.46819100
            2      4.82376700             0.24371300
            2      4.88431500             0.32080400
            -XE     0
            XE-ECP     3     28
            f potential
              4
            2     20.88155700           -23.08929500
            2     20.78344300           -30.07447500
            2      5.25338900            -0.28822700
            2      5.36118800            -0.38692400
            s-f potential
              7
            2     40.00518400            49.99796200
            2     17.81221400           281.01330300
            2      9.30415000            61.53825500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            p-f potential
              8
            2     15.70177200            67.43914200
            2     15.25860800           134.87471100
            2      9.29218400            14.66330000
            2      8.55900300            29.35473000
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            d-f potential
              10
            2     15.18560000            35.43690800
            2     14.28450000            53.19577200
            2      7.12188900             9.04623200
            2      6.99196300            13.22368100
            2      0.62394600             0.08485300
            2      0.64728400             0.04415500
            2     20.88155700            23.08929500
            2     20.78344300            30.07447500
            2      5.25338900             0.28822700
            2      5.36118800             0.38692400
            -CS     0
            CS-ECP     3     46
            f potential
              1
            2      3.1232690            -28.8843090
            s-f potential
              3
            2      4.0797500             84.5477300
            2      2.4174060             16.6541730
            2      3.1232690             28.8843090
            p-f potential
              3
            2      5.5140800            157.0490590
            2      2.1603160             26.4233070
            2      3.1232690             28.8843090
            d-f potential
              3
            2      1.8074100             13.1727530
            2      0.8581820              3.3428330
            2      3.1232690             28.8843090
            -BA     0
            BA-ECP     3     46
            f potential
              1
            2      3.5894650            -33.4731740
            s-f potential
              3
            2      9.5269860            427.8458160
            2      4.4875100            204.4175300
            2      3.5894650             33.4731740
            p-f potential
              3
            2      8.3159300            293.6058640
            2      4.2922170            294.1933160
            2      3.5894650             33.4731740
            d-f potential
              3
            2      5.9161080            112.5504020
            2      2.8748420            181.7826210
            2      3.5894650             33.4731740
            -LA     0
            LA-ECP     3     46
            f potential
              1
            2      4.0286000            -36.0100160
            s-f potential
              3
            2      3.3099000             91.9321770
            2      1.6550000             -3.7887640
            2      4.0286000             36.0100160
            p-f potential
              3
            2      2.8368000             63.7594860
            2      1.4184000             -0.6479580
            2      4.0286000             36.0100160
            d-f potential
              3
            2      2.0213000             36.1161730
            2      1.0107000              0.2191140
            2      4.0286000             36.0100160
            -HF     0
            HF-ECP     3     60
            f potential
              1
            2      1.78576984            10.04672251
            s-f potential
              3
            2     14.76995900          1499.28471073
            2      7.38497940            40.28210136
            2      1.78576984           -10.04672251
            p-f potential
              3
            2      9.84948950           397.73300533
            2      4.92474450            19.31640586
            2      1.78576984           -10.04672251
            d-f potential
              3
            2      6.09675640           101.32980526
            2      3.04837820             5.87343821
            2      1.78576984           -10.04672251
            -TA     0
            TA-ECP     3     60
            f potential
              1
            2      2.01788111            12.01796094
            s-f potential
              3
            2     14.54640770          1345.88064703
            2      7.27320380            36.76680620
            2      2.01788111           -12.01796094
            p-f potential
              3
            2      9.93556529           378.42530145
            2      4.96778243            22.29309086
            2      2.01788111           -12.01796094
            d-f potential
              3
            2      6.34737691           104.88395571
            2      3.17368846             8.75584805
            2      2.01788111           -12.01796094
            -W     0
            W-ECP     3     60
            f potential
              1
            2      2.25888846            14.15257947
            s-f potential
              3
            2     14.32285640          1192.39588226
            2      7.16142810            32.52293315
            2      2.25888846           -14.15257947
            p-f potential
              3
            2     10.02164110           359.03196711
            2      5.01082040            24.03038019
            2      2.25888846           -14.15257947
            d-f potential
              3
            2      6.59799743           108.30134897
            2      3.29899871            10.98252827
            2      2.25888846           -14.15257947
            -RE     0
            RE-ECP     3     60
            f potential
              1
            2      2.50865059            16.44985227
            s-f potential
              3
            2     14.09930510          1038.95157226
            2      7.04965250            29.56173830
            2      2.50865059           -16.44985227
            p-f potential
              3
            2     10.10771690           339.54350965
            2      5.05385830            24.91369646
            2      2.50865059           -16.44985227
            d-f potential
              3
            2      6.84861794           111.69965275
            2      3.42430897            12.62432927
            2      2.50865059           -16.44985227
            -OS     0
            OS-ECP     3     60
            f potential
              1
            2      2.76707510            18.90945701
            s-f potential
              3
            2     13.87575390           885.40571914
            2      6.93787690            25.96704014
            2      2.76707510           -18.90945701
            p-f potential
              3
            2     10.19379260           320.08390185
            2      5.09689620            26.14876493
            2      2.76707510           -18.90945701
            d-f potential
              3
            2      7.09923846           115.04484313
            2      3.54961923            13.62257457
            2      2.76707510           -18.90945701
            -IR     0
            IR-ECP     3     60
            f potential
              1
            2      3.03407192            21.53103107
            s-f potential
              3
            2     13.65220260           732.26919978
            2      6.82610130            26.48472087
            2      3.03407192           -21.53103107
            p-f potential
              3
            2     10.27986840           299.48947357
            2      5.13993410            26.46623354
            2      3.03407192           -21.53103107
            d-f potential
              3
            2      7.34985897           124.45759451
            2      3.67492949            14.03599518
            2      3.03407192           -21.53103107
            -PT     0
            PT-ECP     3     60
            f potential
              1
            2      3.30956857            24.31437573
            s-f potential
              3
            2     13.42865130           579.22386092
            2      6.71432560            29.66949062
            2      3.30956857           -24.31437573
            p-f potential
              3
            2     10.36594420           280.86077422
            2      5.18297210            26.74538204
            2      3.30956857           -24.31437573
            d-f potential
              3
            2      7.60047949           120.39644429
            2      3.80023974            15.81092058
            2      3.30956857           -24.31437573
            -AU     0
            AU-ECP     3     60
            f potential
              2
            2      4.78982000            30.49008890
            2      2.39491000             5.17107381
            s-f potential
              4
            2     13.20510000           426.84667920
            2      6.60255000            37.00708285
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            p-f potential
              4
            2     10.45202000           261.19958038
            2      5.22601000            26.96249604
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            d-f potential
              4
            2      7.85110000           124.79066561
            2      3.92555000            16.30072573
            2      4.78982000           -30.49008890
            2      2.39491000            -5.17107381
            -HG     0
            HG-ECP     3     60
            f potential
              1
            2      3.88579112            30.36499643
            s-f potential
              3
            2     12.98154870           275.73721174
            2      6.49077440            49.08921249
            2      3.88579112           -30.36499643
            p-f potential
              3
            2     10.53809580           241.54007398
            2      5.26904790            27.39659081
            2      3.88579112           -30.36499643
            d-f potential
              3
            2      8.10172051           127.86700761
            2      4.05086026            16.60831151
            2      3.88579112           -30.36499643
            -TL     0
            TL-ECP     3     60
            f potential
              4
            2      5.62639900            15.82548800
            2      5.54895200            21.10402100
            2      2.87494600             2.91512700
            2      2.82145100             3.89690300
            s-f potential
              6
            2     12.16780500           281.28466300
            2      8.29490900            62.43425100
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            p-f potential
              8
            2      7.15149200             4.63340800
            2      5.17286500             9.34175600
            2      9.89107200            72.29925300
            2      9.00339100           144.55803700
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            d-f potential
              8
            2      7.13021800            35.94303900
            2      6.92690600            53.90959300
            2      5.41757000            10.38193900
            2      5.13868100            15.58382200
            2      5.62639900           -15.82548800
            2      5.54895200           -21.10402100
            2      2.87494600            -2.91512700
            2      2.82145100            -3.89690300
            -PB     0
            PB-ECP     3     60
            f potential
              2
            2      3.88751200            12.20989200
            2      3.81196300            16.19029100
            s-f potential
              4
            2     12.29630300           281.28549900
            2      8.63263400            62.52021700
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            p-f potential
              6
            2     10.24179000            72.27689700
            2      8.92417600           144.59108300
            2      6.58134200             4.75869300
            2      6.25540300             9.94062100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            d-f potential
              6
            2      7.75433600            35.84850700
            2      7.72028100            53.72434200
            2      4.97026400            10.11525600
            2      4.56378900            14.83373100
            2      3.88751200           -12.20989200
            2      3.81196300           -16.19029100
            -BI     0
            BI-ECP     3     60
            f potential
              2
            2      4.21454600            13.71338300
            2      4.13340000            18.19430800
            s-f potential
              4
            2     13.04309000           283.26422700
            2      8.22168200            62.47195900
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            p-f potential
              6
            2     10.46777700            72.00149900
            2      9.11890100           144.00227700
            2      6.75479100             5.00794500
            2      6.25259200             9.99155000
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            d-f potential
              6
            2      8.08147400            36.39625900
            2      7.89059500            54.59766400
            2      4.95555600             9.98429400
            2      4.70455900            14.98148500
            2      4.21454600           -13.71338300
            2      4.13340000           -18.19430800
            -PO     0
            PO-ECP     3     60
            f potential
              4
            2      5.01327000            17.42829500
            2      4.98464000            23.38035300
            2      1.32676000             0.16339200
            2      1.52875800             0.32456600
            s-f potential
              6
            2     13.27722700           283.24470600
            2      8.39951800            62.39646100
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            p-f potential
              8
            2     10.66568200            71.99171600
            2      9.28375300           143.97187100
            2      6.87274900             4.94961500
            2      6.32615000             9.74049900
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            d-f potential
              8
            2      8.21486600            36.37838300
            2      8.00869600            54.56271500
            2      5.05522700             9.88949900
            2      4.78255300            14.69387700
            2      5.01327000           -17.42829500
            2      4.98464000           -23.38035300
            2      1.32676000            -0.16339200
            2      1.52875800            -0.32456600
            -AT     0
            AT-ECP     3     60
            f potential
              4
            2      5.81216300            19.87019800
            2      5.75371500            26.41645200
            2      2.51347200             0.99497000
            2      2.53626100             1.49070100
            s-f potential
              7
            2     30.20083200            49.95715800
            2     13.61230600           283.21037100
            2      8.52934000            62.28105200
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            p-f potential
              8
            2     10.85406500            71.98237100
            2      9.46822900           143.90353200
            2      7.03111400             4.87175900
            2      6.14385800             8.98305900
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            d-f potential
              8
            2      8.31351500            36.36323700
            2      7.99896500            54.54897000
            2      5.17996600             9.77628500
            2      4.94222600            14.26475500
            2      5.81216300           -19.87019800
            2      5.75371500           -26.41645200
            2      2.51347200            -0.99497000
            2      2.53626100            -1.49070100
            -RN     0
            RN-ECP     3     60
            f potential
              4
            2      6.34857100            21.79729000
            2      6.29594900            28.94680500
            2      2.88211800             1.44736500
            2      2.90804800             2.17796400
            s-f potential
              7
            2     30.15124200            49.96555100
            2     14.52124100           283.07000000
            2      8.05203800            62.00287000
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            p-f potential
              8
            2     11.00994200            71.96911900
            2      9.61762500           143.86055900
            2      7.33600800             4.71476100
            2      6.40625300             9.01306500
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            d-f potential
              8
            2      8.36922000            36.36836500
            2      8.11697500            54.55176100
            2      5.35365600             9.63448700
            2      5.09721200            14.38790200
            2      6.34857100           -21.79729000
            2      6.29594900           -28.94680500
            2      2.88211800            -1.44736500
            2      2.90804800            -2.17796400
            
 Initial command:
 /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe "/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/Gau-36100.inp" -scrdir="/projects/academic/jochena/pierpa/VROA36_Benchmark/VROA_532/Experimental_Lasers/New_Molecules/wB97XD_def2SVPD/"
 Entering Link 1 = /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1.exe PID=     36102.
  
 Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016,
            Gaussian, Inc.  All Rights Reserved.
  
 This is part of the Gaussian(R) 16 program.  It is based on
 the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.),
 the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.),
 the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.),
 the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.),
 the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.),
 the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.),
 the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.),
 the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon
 University), and the Gaussian 82(TM) system (copyright 1983,
 Carnegie Mellon University). Gaussian is a federally registered
 trademark of Gaussian, Inc.
  
 This software contains proprietary and confidential information,
 including trade secrets, belonging to Gaussian, Inc.
  
 This software is provided under written license and may be
 used, copied, transmitted, or stored only in accord with that
 written license.
  
 The following legend is applicable only to US Government
 contracts under FAR:
  
                    RESTRICTED RIGHTS LEGEND
  
 Use, reproduction and disclosure by the US Government is
 subject to restrictions as set forth in subparagraphs (a)
 and (c) of the Commercial Computer Software - Restricted
 Rights clause in FAR 52.227-19.
  
 Gaussian, Inc.
 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492
  
  
 ---------------------------------------------------------------
 Warning -- This program may not be used in any manner that
 competes with the business of Gaussian, Inc. or will provide
 assistance to any competitor of Gaussian, Inc.  The licensee
 of this program is prohibited from giving any competitor of
 Gaussian, Inc. access to this program.  By using this program,
 the user acknowledges that Gaussian, Inc. is engaged in the
 business of creating and licensing software in the field of
 computational chemistry and represents and warrants to the
 licensee that it is not a competitor of Gaussian, Inc. and that
 it will not use this program in any manner prohibited above.
 ---------------------------------------------------------------
  

 Cite this work as:
 Gaussian 16, Revision A.03,
 M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, 
 M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, 
 G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, 
 J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, 
 J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, 
 F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, 
 T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, 
 G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, 
 J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, 
 T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, 
 F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, 
 V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, 
 K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, 
 J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, 
 J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, 
 J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016.
 
 ******************************************
 Gaussian 16:  ES64L-G16RevA.03 25-Dec-2016
                13-Aug-2021 
 ******************************************
 %NoSave
 %nproc=8
 Will use up to    8 processors via shared memory.
 %mem=40GB
 %chk=11_L-cysteine_conformer08_STD_wB97XD_def2SVPD
 ----------------------------------------------------------------------
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq
 ----------------------------------------------------------------------
 1/29=2,38=1,83=21,172=1/1;
 2/12=2,40=1/2;
 3/5=7,11=2,14=-4,25=1,30=1,36=2,74=-58,75=-5,116=-2/1,2,3;
 4/5=1,9=2/1;
 5/5=2,7=120,38=6,98=1/2;
 8/6=4,10=90,11=11/1;
 10/13=10,49=112,72=3/2;
 6/7=2,8=2,9=2,10=2,28=1/1;
 7/8=1,25=21/16;
 99/5=1/99;
 Leave Link    1 at Fri Aug 13 10:47:05 2021, MaxMem=  5368709120 cpu:               1.4 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l101.exe)
 -----------------
 ROA calculations.
 -----------------
 Structure from the checkpoint file:  "11_L-cysteine_conformer08_STD_wB97XD_def2SVPD.chk"
 Charge =  0 Multiplicity = 1
 No Z-Matrix found in chk file; cartesian coordinates used.
  C                                                 0.761862000000     -0.588209000000      0.435893000000
  S                                                 2.483354000000     -0.175052000000     -0.048255000000
  C                                                -0.225287000000      0.170464000000     -0.451796000000
  N                                                -0.127633000000      1.615463000000     -0.235189000000
  C                                                -1.637783000000     -0.323724000000     -0.083339000000
  O                                                -2.038501000000     -1.416287000000     -0.375336000000
  O                                                -2.350874000000      0.562455000000      0.617876000000
  H                                                -0.057499000000     -0.120065000000     -1.493087000000
  H                                                 0.610604000000     -0.305865000000      1.477689000000
  H                                                 0.587510000000     -1.654777000000      0.324053000000
  H                                                -1.776658000000      1.360502000000      0.685452000000
  H                                                 0.813664000000      1.874630000000      0.039632000000
  H                                                -0.355531000000      2.133785000000     -1.074456000000
  H                                                 3.059912000000     -0.516154000000      1.114249000000
 Recover connectivity data from disk.
 ITRead=  0  0  0  0  0  0  0  0  0  0  0  0  0  0
 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1
 NAtoms=     14 NQM=       14 NQMF=       0 NMMI=      0 NMMIF=      0
                NMic=       0 NMicF=      0.
                    Isotopes and Nuclear Properties:
 (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM)
  in nuclear magnetons)

  Atom         1           2           3           4           5           6           7           8           9          10
 IAtWgt=          12          32          12          14          12          16          16           1           1           1
 AtmWgt=  12.0000000  31.9720718  12.0000000  14.0030740  12.0000000  15.9949146  15.9949146   1.0078250   1.0078250   1.0078250
 NucSpn=           0           0           0           2           0           0           0           1           1           1
 AtZEff=   3.6000000  13.6000000   3.6000000   4.5500000   3.6000000   5.6000000   5.6000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   2.0440000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    0.0000000   0.0000000   0.0000000   0.4037610   0.0000000   0.0000000   0.0000000   2.7928460   2.7928460   2.7928460
 AtZNuc=   6.0000000  16.0000000   6.0000000   7.0000000   6.0000000   8.0000000   8.0000000   1.0000000   1.0000000   1.0000000

  Atom        11          12          13          14
 IAtWgt=           1           1           1           1
 AtmWgt=   1.0078250   1.0078250   1.0078250   1.0078250
 NucSpn=           1           1           1           1
 AtZEff=   1.0000000   1.0000000   1.0000000   1.0000000
 NQMom=    0.0000000   0.0000000   0.0000000   0.0000000
 NMagM=    2.7928460   2.7928460   2.7928460   2.7928460
 AtZNuc=   1.0000000   1.0000000   1.0000000   1.0000000
 Using perturbation frequencies:    0.088559
 Leave Link  101 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               1.0 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l202.exe)
                          Input orientation:                          
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.761862   -0.588209    0.435893
      2         16           0        2.483354   -0.175052   -0.048255
      3          6           0       -0.225287    0.170464   -0.451796
      4          7           0       -0.127633    1.615463   -0.235189
      5          6           0       -1.637783   -0.323724   -0.083339
      6          8           0       -2.038501   -1.416287   -0.375336
      7          8           0       -2.350874    0.562455    0.617876
      8          1           0       -0.057499   -0.120065   -1.493087
      9          1           0        0.610604   -0.305865    1.477689
     10          1           0        0.587510   -1.654777    0.324053
     11          1           0       -1.776658    1.360502    0.685452
     12          1           0        0.813664    1.874630    0.039632
     13          1           0       -0.355531    2.133785   -1.074456
     14          1           0        3.059912   -0.516154    1.114249
 ---------------------------------------------------------------------
                    Distance matrix (angstroms):
                    1          2          3          4          5
     1  C    0.000000
     2  S    1.835384   0.000000
     3  C    1.529065   2.760247   0.000000
     4  N    2.469357   3.171457   1.464403   0.000000
     5  C    2.469383   4.123967   1.541145   2.462531   0.000000
     6  O    3.030815   4.700513   2.410678   3.586442   1.199805
     7  O    3.323593   4.935322   2.411633   2.603718   1.336231
     8  H    2.147435   2.923439   1.094005   2.144594   2.127478
     9  H    1.089925   2.419258   2.156042   2.677769   2.737220
    10  H    1.086496   2.433603   2.143382   3.393914   2.624805
    11  H    3.209959   4.587369   2.261919   1.905746   1.856594
    12  H    2.495052   2.645144   2.055505   1.014265   3.295068
    13  H    3.307412   3.800406   2.063807   1.012405   2.943779
    14  H    2.397163   1.341710   3.703576   4.065122   4.851761
                    6          7          8          9         10
     6  O    0.000000
     7  O    2.235949   0.000000
     8  H    2.618001   3.190857   0.000000
     9  H    3.418259   3.203687   3.050638   0.000000
    10  H    2.727995   3.692770   2.464422   1.775098   0.000000
    11  H    2.984022   0.985479   3.145412   3.017190   3.848611
    12  H    4.374606   3.474258   2.662135   2.619885   3.548064
    13  H    3.990510   3.051960   2.311691   3.660431   4.147090
    14  H    5.387292   5.539530   4.083300   2.485039   2.834368
                   11         12         13         14
    11  H    0.000000
    12  H    2.718672   0.000000
    13  H    2.390574   1.635656   0.000000
    14  H    5.205585   3.451997   4.845395   0.000000
 Stoichiometry    C3H7NO2S
 Framework group  C1[X(C3H7NO2S)]
 Deg. of freedom    36
 Full point group                 C1      NOp   1
 RotChk:  IX=0 Diff= 8.93D-16
 Largest Abelian subgroup         C1      NOp   1
 Largest concise Abelian subgroup C1      NOp   1
                         Standard orientation:                         
 ---------------------------------------------------------------------
 Center     Atomic      Atomic             Coordinates (Angstroms)
 Number     Number       Type             X           Y           Z
 ---------------------------------------------------------------------
      1          6           0        0.761862   -0.588209    0.435893
      2         16           0        2.483354   -0.175052   -0.048255
      3          6           0       -0.225287    0.170464   -0.451796
      4          7           0       -0.127633    1.615463   -0.235189
      5          6           0       -1.637783   -0.323724   -0.083339
      6          8           0       -2.038501   -1.416287   -0.375336
      7          8           0       -2.350874    0.562455    0.617876
      8          1           0       -0.057499   -0.120065   -1.493087
      9          1           0        0.610604   -0.305865    1.477689
     10          1           0        0.587510   -1.654777    0.324053
     11          1           0       -1.776658    1.360502    0.685452
     12          1           0        0.813664    1.874630    0.039632
     13          1           0       -0.355531    2.133785   -1.074456
     14          1           0        3.059912   -0.516154    1.114249
 ---------------------------------------------------------------------
 Rotational constants (GHZ):           4.4000722           1.1821391           1.0113058
 Leave Link  202 at Fri Aug 13 10:47:06 2021, MaxMem=  5368709120 cpu:               0.2 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l301.exe)
 General basis read from cards:  (5D, 7F)
 Centers:       8      9     10     11     12     13     14
 S 3 1.00
     Exponent=  1.3010701000D+01 Coefficients=  1.9682158000D-02
     Exponent=  1.9622572000D+00 Coefficients=  1.3796524000D-01
     Exponent=  4.4453796000D-01 Coefficients=  4.7831935000D-01
 S 1 1.00
     Exponent=  1.2194962000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.1704099050D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       1      3      5
 S 5 1.00
     Exponent=  1.2384016938D+03 Coefficients=  5.4568832082D-03
     Exponent=  1.8629004992D+02 Coefficients=  4.0638409211D-02
     Exponent=  4.2251176346D+01 Coefficients=  1.8025593888D-01
     Exponent=  1.1676557932D+01 Coefficients=  4.6315121755D-01
     Exponent=  3.5930506482D+00 Coefficients=  4.4087173314D-01
 S 1 1.00
     Exponent=  4.0245147363D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3090182668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  6.7053540256D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  9.4680970621D+00 Coefficients=  3.8387871728D-02
     Exponent=  2.0103545142D+00 Coefficients=  2.1117025112D-01
     Exponent=  5.4771004707D-01 Coefficients=  5.1328172114D-01
 P 1 1.00
     Exponent=  1.5268613795D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  8.0000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.1713185140D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       4
 S 5 1.00
     Exponent=  1.7128415853D+03 Coefficients= -5.3934125305D-03
     Exponent=  2.5764812677D+02 Coefficients= -4.0221581118D-02
     Exponent=  5.8458245853D+01 Coefficients= -1.7931144990D-01
     Exponent=  1.6198367905D+01 Coefficients= -4.6376317823D-01
     Exponent=  5.0052600809D+00 Coefficients= -4.4171422662D-01
 S 1 1.00
     Exponent=  5.8731856571D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.8764592253D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  9.6171241529D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.3571470233D+01 Coefficients= -4.0072398852D-02
     Exponent=  2.9257372874D+00 Coefficients= -2.1807045028D-01
     Exponent=  7.9927750754D-01 Coefficients= -5.1294466049D-01
 P 1 1.00
     Exponent=  2.1954348034D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.6697708112D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       6      7
 S 5 1.00
     Exponent=  2.2661767785D+03 Coefficients= -5.3431809926D-03
     Exponent=  3.4087010191D+02 Coefficients= -3.9890039230D-02
     Exponent=  7.7363135167D+01 Coefficients= -1.7853911985D-01
     Exponent=  2.1479644940D+01 Coefficients= -4.6427684959D-01
     Exponent=  6.6589433124D+00 Coefficients= -4.4309745172D-01
 S 1 1.00
     Exponent=  8.0975975668D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  2.5530772234D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  7.6572453250D-02 Coefficients=  1.0000000000D+00
 P 3 1.00
     Exponent=  1.7721504317D+01 Coefficients=  4.3394573193D-02
     Exponent=  3.8635505440D+00 Coefficients=  2.3094120765D-01
     Exponent=  1.0480920883D+00 Coefficients=  5.1375311064D-01
 P 1 1.00
     Exponent=  2.7641544411D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  6.9002276350D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.2000000000D+00 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.7992024323D-01 Coefficients=  1.0000000000D+00
 ****
 Centers:       2
 S 5 1.00
     Exponent=  9.1849303010D+03 Coefficients= -2.2294387756D-03
     Exponent=  1.3815105503D+03 Coefficients= -1.6683029937D-02
     Exponent=  3.1387147580D+02 Coefficients= -7.5262436116D-02
     Exponent=  8.8053870623D+01 Coefficients= -1.9376827038D-01
     Exponent=  2.7039914905D+01 Coefficients= -1.7718020803D-01
 S 3 1.00
     Exponent=  4.5648731303D+01 Coefficients= -1.0736062573D-01
     Exponent=  4.9664522326D+00 Coefficients=  6.5066293018D-01
     Exponent=  2.0116242047D+00 Coefficients=  5.9712155354D-01
 S 1 1.00
     Exponent=  3.5661077013D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  1.3507221477D-01 Coefficients=  1.0000000000D+00
 S 1 1.00
     Exponent=  4.4999823506D-02 Coefficients=  1.0000000000D+00
 P 5 1.00
     Exponent=  2.6198233439D+02 Coefficients= -9.2729929822D-03
     Exponent=  6.1306894736D+01 Coefficients= -6.6547669241D-02
     Exponent=  1.9103729887D+01 Coefficients= -2.4828595903D-01
     Exponent=  6.6567720378D+00 Coefficients= -4.8703847402D-01
     Exponent=  2.3959635161D+00 Coefficients= -3.9337850312D-01
 P 1 1.00
     Exponent=  6.1776161679D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  1.6993376871D-01 Coefficients=  1.0000000000D+00
 P 1 1.00
     Exponent=  4.1706793676D-02 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  5.5000000000D-01 Coefficients=  1.0000000000D+00
 D 1 1.00
     Exponent=  1.0172853717D-01 Coefficients=  1.0000000000D+00
 ****
 Ernie: Thresh=  0.10000D-02 Tol=  0.10000D-05 Strict=F.
 There are   223 symmetry adapted cartesian basis functions of A   symmetry.
 There are   209 symmetry adapted basis functions of A   symmetry.
   209 basis functions,   315 primitive gaussians,   223 cartesian basis functions
    32 alpha electrons       32 beta electrons
       nuclear repulsion energy       376.1338853749 Hartrees.
 IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX=  1.000000
 ScaDFX=  1.000000  1.000000  1.000000  1.000000 ScalE2=  1.000000  1.000000
 IRadAn=      5 IRanWt=     -1 IRanGd=            0 ICorTp=0 IEmpDi=121
 HFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.222036 cShort=  0.000000 cLong=  0.777964
 DFx  wShort=  0.000000 wLong=  0.200000 cFull=  0.000000 cShort=  0.000000 cLong=  1.000000
 NAtoms=   14 NActive=   14 NUniq=   14 SFac= 1.00D+00 NAtFMM=   60 NAOKFM=F Big=F
 Integral buffers will be    131072 words long.
 Raffenetti 2 integral format.
 Two-electron integral symmetry is turned on.
 R6Disp:  Grimme-D2 Dispersion energy=       -0.0067300170 Hartrees.
 Nuclear repulsion after empirical dispersion term =      376.1271553578 Hartrees.
 Leave Link  301 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               6.9 elap:               1.0
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l302.exe)
 NPDir=0 NMtPBC=     1 NCelOv=     1 NCel=       1 NClECP=     1 NCelD=      1
         NCelK=      1 NCelE2=     1 NClLst=     1 CellRange=     0.0.
 One-electron integrals computed using PRISM.
 One-electron integral symmetry used in STVInt
 NBasis=   209 RedAO= T EigKep=  5.76D-05  NBF=   209
 NBsUse=   209 1.00D-06 EigRej= -1.00D+00 NBFU=   209
 Precomputing XC quadrature grid using
 IXCGrd= 4 IRadAn=           5 IRanWt=          -1 IRanGd=           0 AccXCQ= 0.00D+00.
 Generated NRdTot=       0 NPtTot=           0 NUsed=           0 NTot=          32
 NSgBfM=   223   223   223   223   223 MxSgAt=    14 MxSgA2=    14.
 Leave Link  302 at Fri Aug 13 10:47:08 2021, MaxMem=  5368709120 cpu:               2.4 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l303.exe)
 DipDrv:  MaxL=2.
 Leave Link  303 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               0.6 elap:               0.2
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l401.exe)
 Initial guess from the checkpoint file:  "11_L-cysteine_conformer08_STD_wB97XD_def2SVPD.chk"
 SCF N**3 symmetry information disabled.
 B after Tr=     0.000000   -0.000000    0.000000
         Rot=    1.000000    0.000000    0.000000    0.000000 Ang=   0.00 deg.
 Guess basis will be translated and rotated to current coordinates.
 JPrj=2 DoOrth=T DoCkMO=T.
 Leave Link  401 at Fri Aug 13 10:47:09 2021, MaxMem=  5368709120 cpu:               2.3 elap:               0.3
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l502.exe)
 Integral symmetry usage will be decided dynamically.
 Closed shell SCF:
 Using DIIS extrapolation, IDIIS=  1040.
 NGot=  5368709120 LenX=  5368605636 LenY=  5368555466
 Requested convergence on RMS density matrix=1.00D-08 within 120 cycles.
 Requested convergence on MAX density matrix=1.00D-06.
 Requested convergence on             energy=1.00D-06.
 No special actions if energy rises.
 Fock matrices will be formed incrementally for  20 cycles.

 Cycle   1  Pass 1  IDiag  1:
 FoFJK:  IHMeth= 1 ICntrl=       0 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=T BraDBF=F KetDBF=F FulRan=T
         wScrn=  0.000000 ICntrl=       500 IOpCl=  0 I1Cent=           0 NGrid=           0
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 E= -721.497700101594    
 DIIS: error= 3.86D-03 at cycle   1 NSaved=   1.
 NSaved= 1 IEnMin= 1 EnMin= -721.497700101594     IErMin= 1 ErrMin= 3.86D-03
 ErrMax= 3.86D-03  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-02 BMatP= 1.17D-02
 IDIUse=3 WtCom= 9.61D-01 WtEn= 3.86D-02
 Coeff-Com:  0.100D+01
 Coeff-En:   0.100D+01
 Coeff:      0.100D+01
 Gap=     0.401 Goal=   None    Shift=    0.000
 GapD=    0.401 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1.
 RMSDP=4.51D-03 MaxDP=1.24D-01              OVMax= 1.55D-02

 Cycle   2  Pass 1  IDiag  1:
 RMSU=  4.51D-03    CP:  1.00D+00
 E= -721.507429021275     Delta-E=       -0.009728919681 Rises=F Damp=F
 DIIS: error= 8.51D-04 at cycle   2 NSaved=   2.
 NSaved= 2 IEnMin= 2 EnMin= -721.507429021275     IErMin= 2 ErrMin= 8.51D-04
 ErrMax= 8.51D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-04 BMatP= 1.17D-02
 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.51D-03
 Coeff-Com: -0.345D-02 0.100D+01
 Coeff-En:   0.000D+00 0.100D+01
 Coeff:     -0.342D-02 0.100D+01
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=7.56D-04 MaxDP=2.19D-02 DE=-9.73D-03 OVMax= 6.87D-03

 Cycle   3  Pass 1  IDiag  1:
 RMSU=  4.08D-04    CP:  1.00D+00  1.14D+00
 E= -721.507805765164     Delta-E=       -0.000376743889 Rises=F Damp=F
 DIIS: error= 6.73D-04 at cycle   3 NSaved=   3.
 NSaved= 3 IEnMin= 3 EnMin= -721.507805765164     IErMin= 3 ErrMin= 6.73D-04
 ErrMax= 6.73D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.99D-04 BMatP= 4.13D-04
 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.73D-03
 Coeff-Com: -0.469D-01 0.466D+00 0.581D+00
 Coeff-En:   0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.466D-01 0.462D+00 0.584D+00
 Gap=     0.395 Goal=   None    Shift=    0.000
 RMSDP=1.44D-04 MaxDP=6.82D-03 DE=-3.77D-04 OVMax= 2.66D-03

 Cycle   4  Pass 1  IDiag  1:
 RMSU=  9.47D-05    CP:  1.00D+00  1.17D+00  9.95D-01
 E= -721.508016137510     Delta-E=       -0.000210372347 Rises=F Damp=F
 DIIS: error= 1.28D-04 at cycle   4 NSaved=   4.
 NSaved= 4 IEnMin= 4 EnMin= -721.508016137510     IErMin= 4 ErrMin= 1.28D-04
 ErrMax= 1.28D-04  0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 2.99D-04
 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.28D-03
 Coeff-Com: -0.148D-01 0.786D-01 0.171D+00 0.765D+00
 Coeff-En:   0.000D+00 0.000D+00 0.000D+00 0.100D+01
 Coeff:     -0.148D-01 0.785D-01 0.171D+00 0.766D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=5.73D-05 MaxDP=1.70D-03 DE=-2.10D-04 OVMax= 9.94D-04

 Cycle   5  Pass 1  IDiag  1:
 RMSU=  3.32D-05    CP:  1.00D+00  1.17D+00  1.07D+00  1.12D+00
 E= -721.508025337874     Delta-E=       -0.000009200364 Rises=F Damp=F
 DIIS: error= 4.77D-05 at cycle   5 NSaved=   5.
 NSaved= 5 IEnMin= 5 EnMin= -721.508025337874     IErMin= 5 ErrMin= 4.77D-05
 ErrMax= 4.77D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 9.78D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.133D-02-0.373D-01-0.314D-01 0.282D+00 0.786D+00
 Coeff:      0.133D-02-0.373D-01-0.314D-01 0.282D+00 0.786D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=2.05D-05 MaxDP=7.95D-04 DE=-9.20D-06 OVMax= 3.87D-04

 Cycle   6  Pass 1  IDiag  1:
 RMSU=  1.08D-05    CP:  1.00D+00  1.17D+00  1.10D+00  1.19D+00  1.01D+00
 E= -721.508027230354     Delta-E=       -0.000001892480 Rises=F Damp=F
 DIIS: error= 1.73D-05 at cycle   6 NSaved=   6.
 NSaved= 6 IEnMin= 6 EnMin= -721.508027230354     IErMin= 6 ErrMin= 1.73D-05
 ErrMax= 1.73D-05  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-07 BMatP= 1.77D-06
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.122D-02-0.181D-01-0.199D-01 0.701D-01 0.303D+00 0.664D+00
 Coeff:      0.122D-02-0.181D-01-0.199D-01 0.701D-01 0.303D+00 0.664D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=4.91D-06 MaxDP=3.28D-04 DE=-1.89D-06 OVMax= 1.19D-04

 Cycle   7  Pass 1  IDiag  1:
 RMSU=  3.66D-06    CP:  1.00D+00  1.18D+00  1.10D+00  1.21D+00  1.06D+00
                    CP:  1.05D+00
 E= -721.508027371613     Delta-E=       -0.000000141259 Rises=F Damp=F
 DIIS: error= 5.87D-06 at cycle   7 NSaved=   7.
 NSaved= 7 IEnMin= 7 EnMin= -721.508027371613     IErMin= 7 ErrMin= 5.87D-06
 ErrMax= 5.87D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-08 BMatP= 1.34D-07
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.282D-03-0.162D-02-0.258D-02-0.150D-01-0.390D-03 0.256D+00
 Coeff-Com:  0.763D+00
 Coeff:      0.282D-03-0.162D-02-0.258D-02-0.150D-01-0.390D-03 0.256D+00
 Coeff:      0.763D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=1.94D-06 MaxDP=1.11D-04 DE=-1.41D-07 OVMax= 7.59D-05

 Cycle   8  Pass 1  IDiag  1:
 RMSU=  1.27D-06    CP:  1.00D+00  1.18D+00  1.10D+00  1.21D+00  1.07D+00
                    CP:  1.15D+00  1.18D+00
 E= -721.508027394763     Delta-E=       -0.000000023150 Rises=F Damp=F
 DIIS: error= 3.62D-06 at cycle   8 NSaved=   8.
 NSaved= 8 IEnMin= 8 EnMin= -721.508027394763     IErMin= 8 ErrMin= 3.62D-06
 ErrMax= 3.62D-06  0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-09 BMatP= 1.97D-08
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.210D-04 0.179D-02 0.172D-02-0.183D-01-0.460D-01 0.234D-01
 Coeff-Com:  0.387D+00 0.651D+00
 Coeff:     -0.210D-04 0.179D-02 0.172D-02-0.183D-01-0.460D-01 0.234D-01
 Coeff:      0.387D+00 0.651D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=7.82D-07 MaxDP=5.07D-05 DE=-2.31D-08 OVMax= 2.52D-05

 Cycle   9  Pass 1  IDiag  1:
 RMSU=  5.11D-07    CP:  1.00D+00  1.18D+00  1.10D+00  1.22D+00  1.08D+00
                    CP:  1.19D+00  1.28D+00  1.12D+00
 E= -721.508027399624     Delta-E=       -0.000000004861 Rises=F Damp=F
 DIIS: error= 5.17D-07 at cycle   9 NSaved=   9.
 NSaved= 9 IEnMin= 9 EnMin= -721.508027399624     IErMin= 9 ErrMin= 5.17D-07
 ErrMax= 5.17D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-10 BMatP= 4.96D-09
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.406D-04 0.881D-03 0.971D-03-0.572D-02-0.180D-01-0.226D-01
 Coeff-Com:  0.594D-01 0.230D+00 0.755D+00
 Coeff:     -0.406D-04 0.881D-03 0.971D-03-0.572D-02-0.180D-01-0.226D-01
 Coeff:      0.594D-01 0.230D+00 0.755D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=3.93D-07 MaxDP=3.35D-05 DE=-4.86D-09 OVMax= 8.47D-06

 Cycle  10  Pass 1  IDiag  1:
 RMSU=  1.76D-07    CP:  1.00D+00  1.18D+00  1.10D+00  1.22D+00  1.08D+00
                    CP:  1.20D+00  1.34D+00  1.27D+00  1.22D+00
 E= -721.508027400028     Delta-E=       -0.000000000404 Rises=F Damp=F
 DIIS: error= 1.27D-07 at cycle  10 NSaved=  10.
 NSaved=10 IEnMin=10 EnMin= -721.508027400028     IErMin=10 ErrMin= 1.27D-07
 ErrMax= 1.27D-07  0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-11 BMatP= 2.84D-10
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com: -0.111D-04 0.642D-04 0.853D-04 0.424D-03 0.358D-03-0.782D-02
 Coeff-Com: -0.237D-01-0.173D-01 0.192D+00 0.856D+00
 Coeff:     -0.111D-04 0.642D-04 0.853D-04 0.424D-03 0.358D-03-0.782D-02
 Coeff:     -0.237D-01-0.173D-01 0.192D+00 0.856D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=1.33D-07 MaxDP=8.62D-06 DE=-4.04D-10 OVMax= 2.85D-06

 Cycle  11  Pass 1  IDiag  1:
 RMSU=  4.52D-08    CP:  1.00D+00  1.18D+00  1.10D+00  1.22D+00  1.08D+00
                    CP:  1.20D+00  1.36D+00  1.33D+00  1.33D+00  1.08D+00
 E= -721.508027400063     Delta-E=       -0.000000000036 Rises=F Damp=F
 DIIS: error= 4.16D-08 at cycle  11 NSaved=  11.
 NSaved=11 IEnMin=11 EnMin= -721.508027400063     IErMin=11 ErrMin= 4.16D-08
 ErrMax= 4.16D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-12 BMatP= 2.25D-11
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.217D-05-0.756D-04-0.875D-04 0.647D-03 0.182D-02 0.336D-03
 Coeff-Com: -0.101D-01-0.249D-01-0.222D-01 0.175D+00 0.879D+00
 Coeff:      0.217D-05-0.756D-04-0.875D-04 0.647D-03 0.182D-02 0.336D-03
 Coeff:     -0.101D-01-0.249D-01-0.222D-01 0.175D+00 0.879D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=4.30D-08 MaxDP=3.25D-06 DE=-3.59D-11 OVMax= 1.05D-06

 Cycle  12  Pass 1  IDiag  1:
 RMSU=  1.77D-08    CP:  1.00D+00  1.18D+00  1.10D+00  1.22D+00  1.08D+00
                    CP:  1.20D+00  1.36D+00  1.34D+00  1.37D+00  1.16D+00
                    CP:  1.24D+00
 E= -721.508027400058     Delta-E=        0.000000000005 Rises=F Damp=F
 DIIS: error= 2.03D-08 at cycle  12 NSaved=  12.
 NSaved=12 IEnMin=11 EnMin= -721.508027400063     IErMin=12 ErrMin= 2.03D-08
 ErrMax= 2.03D-08  0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-13 BMatP= 1.69D-12
 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00
 Coeff-Com:  0.162D-05-0.269D-04-0.328D-04 0.145D-03 0.465D-03 0.787D-03
 Coeff-Com: -0.270D-03-0.522D-02-0.264D-01-0.450D-01 0.273D+00 0.802D+00
 Coeff:      0.162D-05-0.269D-04-0.328D-04 0.145D-03 0.465D-03 0.787D-03
 Coeff:     -0.270D-03-0.522D-02-0.264D-01-0.450D-01 0.273D+00 0.802D+00
 Gap=     0.394 Goal=   None    Shift=    0.000
 RMSDP=9.98D-09 MaxDP=3.54D-07 DE= 5.00D-12 OVMax= 4.28D-07

 SCF Done:  E(RwB97XD) =  -721.508027400     A.U. after   12 cycles
            NFock= 12  Conv=0.10D-07     -V/T= 2.0059
 KE= 7.172542870913D+02 PE=-2.453733018651D+03 EE= 6.388435488019D+02
 Leave Link  502 at Fri Aug 13 10:48:02 2021, MaxMem=  5368709120 cpu:             415.2 elap:              52.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l801.exe)
 DoSCS=F DFT=T ScalE2(SS,OS)=  1.000000  1.000000
 Range of M.O.s used for correlation:     1   209
 NBasis=   209 NAE=    32 NBE=    32 NFC=     0 NFV=     0
 NROrb=    209 NOA=    32 NOB=    32 NVA=   177 NVB=   177

 **** Warning!!: The largest alpha MO coefficient is  0.30375963D+02

 Leave Link  801 at Fri Aug 13 10:48:02 2021, MaxMem=  5368709120 cpu:               0.4 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l1002.exe)
 Minotr:  Closed shell wavefunction.
          Direct CPHF calculation.
          Differentiating once with respect to electric field.
                with respect to dipole field.
                with respect to quadrupole field.
          Differentiating once with respect to magnetic field using GIAOs.
          Electric field/nuclear overlap derivatives assumed to be zero.
          Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum.
          Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum.
          NewPWx=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F SortEE=F KeepMc=T.
         4257 words used for storage of precomputed grid.
 Two-electron integral symmetry used by symmetrizing perturbed Fock matrices.
          MDV=    5368709120 using IRadAn=       1.
          Solving linear equations simultaneously, MaxMat=     384.
          Doing perturbations at frequencies    0.088559
 FoFCou: FMM=F IPFlag=           0 FMFlag=      100000 FMFlg1=           0
         NFxFlg=           0 DoJE=F BraDBF=F KetDBF=T FulRan=T
         wScrn=  0.000000 ICntrl=      6100 IOpCl=  0 I1Cent=           7 NGrid=          14
         NMat0=    1 NMatS0=      1 NMatT0=    0 NMatD0=    1 NMtDS0=    0 NMtDT0=    0
 Symmetry not used in FoFCou.
 FoFJK:  IHMeth= 1 ICntrl=    6127 DoSepK=T KAlg= 0 I1Cent=           0 FoldK=F
 IRaf=         1 NMat=       1 IRICut=       1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1.
 CalDSu exits because no D1Ps are significant.
          There are    12 degrees of freedom in the 1st order CPHF.  IDoFFX=0 NUNeed=    12.
     11 vectors produced by pass  0 Test12= 9.44D-14 8.33D-09 XBig12= 1.00D+00 2.50D-01.
 AX will form    11 AO Fock derivatives at one time.
     11 vectors produced by pass  1 Test12= 9.44D-14 8.33D-09 XBig12= 1.84D-01 1.57D-01.
     11 vectors produced by pass  2 Test12= 9.44D-14 8.33D-09 XBig12= 3.05D-02 4.16D-02.
     11 vectors produced by pass  3 Test12= 9.44D-14 8.33D-09 XBig12= 2.46D-03 1.22D-02.
     11 vectors produced by pass  4 Test12= 9.44D-14 8.33D-09 XBig12= 9.71D-05 2.26D-03.
     11 vectors produced by pass  5 Test12= 9.44D-14 8.33D-09 XBig12= 2.80D-06 3.49D-04.
     11 vectors produced by pass  6 Test12= 9.44D-14 8.33D-09 XBig12= 7.77D-08 4.66D-05.
     11 vectors produced by pass  7 Test12= 9.44D-14 8.33D-09 XBig12= 1.59D-09 7.55D-06.
     11 vectors produced by pass  8 Test12= 9.44D-14 8.33D-09 XBig12= 2.95D-11 9.21D-07.
     11 vectors produced by pass  9 Test12= 9.44D-14 8.33D-09 XBig12= 4.03D-13 9.42D-08.
      1 vectors produced by pass 10 Test12= 9.44D-14 8.33D-09 XBig12= 4.59D-15 8.70D-09.
 InvSVY:  IOpt=1 It=  1 EMax= 3.20D-14
 Solved reduced A of dimension   111 with    12 vectors.
 FullF1:  Do perturbations      1 to      12.
 SCF Polarizability for W=    0.088559:
                1             2             3 
      1  0.898604D+02
      2  0.915710D+00  0.745119D+02
      3 -0.659978D+00  0.224382D+01  0.622784D+02
 Isotropic polarizability for W=    0.088559       75.55 Bohr**3.
 Dipole-quadrupole polarizability for W=    0.088559:
                 1             2             3 
      1   0.975780D+02 -0.151589D+02  0.152205D+02
      2  -0.567316D+02  0.104212D+02 -0.139636D+02
      3  -0.408464D+02  0.473763D+01 -0.125685D+01
      4  -0.191383D+02  0.150945D+02 -0.165626D+02
      5   0.177377D+02 -0.174179D+02  0.487562D+02
      6  -0.529307D+01 -0.702514D+01  0.242715D+01
 Dipole-magnetic dipole polarizability for W=    0.088559:
                 1             2             3 
      1   0.251820D+01 -0.432341D+00 -0.915281D+00
      2   0.744561D+01 -0.632370D+01  0.271731D+02
      3   0.744815D+01 -0.157813D+02  0.493324D+01
 DQ contribution to OR G for W=    0.088559:
                 1             2             3 
      1  -0.855236D+00  0.693850D+01  0.231048D+01
      2  -0.251719D+01 -0.112696D+02  0.896026D+02
      3  -0.397940D+01 -0.718261D+02  0.121248D+02
 Optical Rotation G' tensor for W=    0.088559:
                 1             2             3 
      1  -0.909041D+00 -0.120065D+01 -0.184183D+01
      2  -0.120065D+01  0.908328D+00 -0.625898D+00
      3  -0.184183D+01 -0.625898D+00  0.112845D+01
 OR G Eigenvalues:    -2.5274     1.4349     2.2202  Iso=    -0.3759
 Eigenvectors:
   (1)   0.804285   0.366307   0.467915
   (2)  -0.272085   0.927029  -0.258046
   (3)  -0.528294   0.080230   0.845262
 w=    0.088559 a.u., Optical Rotation Beta=     -0.3759 au.
 Molar Mass =    121.1538 grams/mole, [Alpha] ( 5145.0 A) =     -157.34 deg.
 PxScal for PaGxPb-FJK:  IOpCl= 0 ISclPx=1 IMOff=     1 NMtTot=    25 NTT=   21945 ScalPx= 4.80D+01
 PxSclF for G(T1ab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19996     0 IPTmp= 19977     0 ScalPx= 1.01D+03
 FullF1:  Do perturbations      1 to      30.
          There are    36 degrees of freedom in the 2nd order CPHF.
     30 vectors produced by pass  0 Test12= 1.57D-14 2.78D-09 XBig12= 1.00D+00 4.64D-01.
     30 vectors produced by pass  1 Test12= 1.57D-14 2.78D-09 XBig12= 3.62D-02 3.99D-02.
     30 vectors produced by pass  2 Test12= 1.57D-14 2.78D-09 XBig12= 1.20D-03 4.91D-03.
     30 vectors produced by pass  3 Test12= 1.57D-14 2.78D-09 XBig12= 1.72D-05 5.89D-04.
     30 vectors produced by pass  4 Test12= 1.57D-14 2.78D-09 XBig12= 1.56D-07 5.49D-05.
     30 vectors produced by pass  5 Test12= 1.57D-14 2.78D-09 XBig12= 1.15D-09 3.48D-06.
     30 vectors produced by pass  6 Test12= 1.57D-14 2.78D-09 XBig12= 6.52D-12 3.13D-07.
     30 vectors produced by pass  7 Test12= 1.57D-14 2.78D-09 XBig12= 3.78D-14 2.61D-08.
 InvSVY:  IOpt=1 It=  1 EMax= 1.55D-15
 Solved reduced A of dimension   240 with    30 vectors.
 PxScal for FxTab-FJK:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 1.96D+03
 PxScal for FxTab-XC:  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    30 NTT=   21945 ScalPx= 1.96D+03
 PxSclF for G(Xab):  IOpCl= 0 ISclPx=1 IMOff=     0 NMtTot=    36 NTT=   21945 IRwP= 19978     0 IPTmp= 19973     0 ScalPx= 1.17D+03
 FullF1:  Do perturbations      1 to      30.
 End of Minotr F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.898604D+02  0.915710D+00 -0.659978D+00
      2   0.915710D+00  0.745119D+02  0.224382D+01
      3  -0.659978D+00  0.224382D+01  0.622784D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.251820D+01 -0.432341D+00 -0.915281D+00
      2   0.744561D+01 -0.632370D+01  0.271731D+02
      3   0.744815D+01 -0.157813D+02  0.493324D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.975780D+02 -0.151589D+02  0.152205D+02
      2  -0.567316D+02  0.104212D+02 -0.139636D+02
      3  -0.408464D+02  0.473763D+01 -0.125685D+01
      4  -0.191383D+02  0.150945D+02 -0.165626D+02
      5   0.177377D+02 -0.174179D+02  0.487562D+02
      6  -0.529307D+01 -0.702514D+01  0.242715D+01
 End of Minotr F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.123739D+02 -0.216885D+01  0.204295D+01 -0.384491D+01  0.215930D+01
      2  -0.216885D+01 -0.370266D+00 -0.508893D+00  0.215930D+01  0.367776D+01
      3   0.204295D+01 -0.508893D+00 -0.128584D+00  0.239024D+00  0.106512D+00
                 6             7             8             9            10 
      1   0.239024D+00  0.366472D+01  0.694429D+00  0.115348D+01  0.139204D+02
      2   0.106512D+00  0.694429D+00  0.132590D+01 -0.865223D+00  0.255517D+01
      3  -0.175694D+01  0.115348D+01 -0.865223D+00 -0.429206D+01 -0.445099D+01
                11            12            13            14            15 
      1   0.255517D+01 -0.445099D+01  0.415525D+01  0.263364D+01  0.612253D+00
      2   0.205925D+01  0.695187D+00  0.263364D+01  0.136372D-01 -0.902241D+00
      3   0.695187D+00 -0.429058D+00  0.612253D+00 -0.902241D+00  0.226284D+01
                16            17            18            19            20 
      1  -0.699022D+01  0.777525D+00  0.789933D+00  0.308315D+01  0.161952D+01
      2   0.777525D+00 -0.178030D+01  0.202903D+01  0.161952D+01 -0.642602D+00
      3   0.789933D+00  0.202903D+01 -0.667075D+01 -0.127311D+01  0.135410D-01
                21            22            23            24            25 
      1  -0.127311D+01  0.440604D+01 -0.367658D+00  0.508339D+00 -0.333315D+01
      2   0.135410D-01 -0.367658D+00 -0.200543D+01  0.459026D+00 -0.182230D+00
      3  -0.942568D+00  0.508339D+00  0.459026D+00  0.182851D+01 -0.121153D+01
                26            27            28            29            30 
      1  -0.182230D+00 -0.121153D+01 -0.502054D+01  0.254908D+00 -0.207907D+00
      2  -0.288821D+00  0.230644D+01  0.254908D+00 -0.136401D+01 -0.116545D-01
      3   0.230644D+01  0.487752D+01 -0.207907D+00 -0.116545D-01  0.935954D+00
                31            32            33            34            35 
      1  -0.111497D+01 -0.411299D+00 -0.722055D+00 -0.358678D+00 -0.518694D+00
      2  -0.411299D+00  0.263067D+01  0.126999D+01 -0.518694D+00  0.306972D+01
      3  -0.722055D+00  0.126999D+01 -0.160611D+01  0.101538D+01 -0.179874D+01
                36            37            38            39            40 
      1   0.101538D+01 -0.240365D+01 -0.522193D+00  0.755978D+00  0.323770D+00
      2  -0.179874D+01 -0.522193D+00  0.141362D+01  0.132049D+01  0.284028D+01
      3   0.215480D+01  0.755978D+00  0.132049D+01  0.205817D+00  0.127543D+01
                41            42            43            44            45 
      1   0.284028D+01  0.127543D+01  0.167071D+01  0.176536D+01  0.354639D+00
      2   0.496879D+01  0.973627D+00  0.176536D+01  0.114574D+01 -0.193807D+00
      3   0.973627D+00  0.329410D+00  0.354639D+00 -0.193807D+00 -0.477058D+00
                46            47            48            49            50 
      1  -0.410964D+01 -0.380012D+01 -0.139058D+01 -0.523768D+01 -0.390444D+01
      2  -0.380012D+01 -0.299056D+01 -0.948308D+00 -0.390444D+01 -0.112781D+02
      3  -0.139058D+01 -0.948308D+00 -0.101820D+01 -0.751781D+00 -0.186160D+01
                51            52            53            54            55 
      1  -0.751781D+00 -0.161771D+01 -0.846001D+00 -0.187081D+01 -0.654077D+01
      2  -0.186160D+01 -0.846001D+00 -0.141922D+01 -0.290159D+01  0.115225D+01
      3  -0.256341D+01 -0.187081D+01 -0.290159D+01 -0.223895D+01  0.221743D+01
                56            57            58            59            60 
      1   0.115225D+01  0.221743D+01 -0.167521D+01 -0.361388D+01  0.427132D+00
      2  -0.268870D+01 -0.486558D+00 -0.361388D+01 -0.473583D+00  0.492052D+00
      3  -0.486558D+00 -0.137299D+01  0.427132D+00  0.492052D+00  0.698619D-01
                61            62            63            64            65 
      1   0.163494D+01 -0.840351D+00 -0.171933D+01  0.596290D+00 -0.668359D+00
      2  -0.840351D+00  0.106854D+00  0.114934D+01 -0.668359D+00  0.325632D+00
      3  -0.171933D+01  0.114934D+01  0.254812D+01 -0.802220D+00 -0.249517D-02
                66            67            68            69            70 
      1  -0.802220D+00 -0.122714D+01  0.332881D+00 -0.247585D-01 -0.141171D+01
      2  -0.249517D-02  0.332881D+00 -0.900498D+00 -0.136515D+01  0.799213D-01
      3   0.842137D+00 -0.247585D-01 -0.136515D+01 -0.155089D+01  0.140348D+00
                71            72            73            74            75 
      1   0.799213D-01  0.140348D+00  0.361497D+00  0.343938D+00  0.713853D+00
      2  -0.189452D+01 -0.145718D+01  0.343938D+00  0.117921D-01  0.110451D+00
      3  -0.145718D+01 -0.720089D+01  0.713853D+00  0.110451D+00 -0.773297D+00
                76            77            78            79            80 
      1   0.151660D+01 -0.521261D+00 -0.841553D-01  0.244663D+01 -0.784114D-01
      2  -0.521261D+00  0.706918D-01  0.797245D+00 -0.784114D-01  0.888205D+00
      3  -0.841553D-01  0.797245D+00  0.133026D+01 -0.134090D+01 -0.189856D+00
                81            82            83            84            85 
      1  -0.134090D+01 -0.446671D+00 -0.724958D+00 -0.220032D+00 -0.256663D+01
      2  -0.189856D+00 -0.724958D+00 -0.415310D+00  0.242471D+00 -0.162138D+01
      3   0.678467D+01 -0.220032D+00  0.242471D+00 -0.150103D+00  0.219828D+00
                86            87            88            89            90 
      1  -0.162138D+01  0.219828D+00 -0.137165D+01 -0.277988D-01 -0.420781D+00
      2  -0.657778D+01  0.621274D+00 -0.277988D-01 -0.443995D+00 -0.812417D+00
      3   0.621274D+00 -0.821289D+00 -0.420781D+00 -0.812417D+00  0.302917D+00
                91            92            93            94            95 
      1   0.237662D+01  0.173095D+01 -0.854184D+00  0.420990D+01  0.458923D+00
      2   0.173095D+01  0.123639D+01 -0.531964D-01  0.458923D+00  0.417979D+01
      3  -0.854184D+00 -0.531964D-01  0.253291D+00 -0.111169D+01  0.857446D+00
                96            97            98            99           100 
      1  -0.111169D+01  0.799940D-02 -0.274203D+00 -0.394375D+00  0.644517D+01
      2   0.857446D+00 -0.274203D+00  0.796074D+00  0.780532D+00  0.414976D+00
      3   0.141176D+01 -0.394375D+00  0.780532D+00  0.126095D+01  0.105696D+01
               101           102           103           104           105 
      1   0.414976D+00  0.105696D+01  0.112591D+01  0.174673D+01 -0.215978D-01
      2   0.339030D+01 -0.184718D+00  0.174673D+01  0.208376D+01  0.150752D+00
      3  -0.184718D+00  0.728666D+00 -0.215978D-01  0.150752D+00  0.725195D+00
               106           107           108           109           110 
      1   0.200260D+01 -0.806733D-01  0.267138D+00 -0.720602D+00  0.834092D+00
      2  -0.806733D-01  0.785274D+00  0.670262D+00  0.834092D+00 -0.863551D+00
      3   0.267138D+00  0.670262D+00  0.383915D+00 -0.519764D+00  0.399021D+00
               111           112           113           114           115 
      1  -0.519764D+00  0.841029D+00 -0.630824D+00  0.342501D+00 -0.995141D+00
      2   0.399021D+00 -0.630824D+00  0.388127D+01 -0.222074D+01  0.791947D+00
      3  -0.120030D+01  0.342501D+00 -0.222074D+01  0.234937D+01 -0.104789D+01
               116           117           118           119           120 
      1   0.791947D+00 -0.104789D+01  0.483257D+01 -0.102132D+01  0.293162D+01
      2  -0.364636D+01  0.316835D+01 -0.102132D+01  0.898013D+00 -0.585337D+00
      3   0.316835D+01 -0.372162D+01  0.293162D+01 -0.585337D+00  0.304924D+01
               121           122           123           124           125 
      1  -0.911955D+00  0.898997D+00 -0.908474D+00  0.465066D+01 -0.126083D+01
      2   0.898997D+00 -0.271010D+00  0.621815D+00 -0.126083D+01  0.135546D+01
      3  -0.908474D+00  0.621815D+00 -0.200857D+01  0.428470D+01 -0.188514D+01
               126 
      1   0.428470D+01
      2  -0.188514D+01
      3   0.628844D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.108804D+01 -0.530064D+00 -0.352989D+00  0.258646D+01  0.361932D+01
      2   0.522569D+01 -0.976943D+00 -0.410129D+00  0.719909D+00 -0.173225D+01
      3   0.671281D+01  0.432261D+01 -0.385567D+00  0.102733D+02 -0.458364D+01
                 6             7             8             9            10 
      1  -0.444609D+01  0.257358D+01  0.188500D+01 -0.381753D+01 -0.432133D+00
      2  -0.148074D+01 -0.984047D+01 -0.177015D+01 -0.271181D+01 -0.147389D+02
      3  -0.960483D+00 -0.252472D+01 -0.554161D+00 -0.430604D+00 -0.135866D+02
                11            12            13            14            15 
      1   0.912511D+00  0.902144D+00 -0.239425D+00  0.133872D+01 -0.832185D+01
      2   0.133039D+01  0.294247D+01  0.227862D+00 -0.175145D+01  0.617688D+01
      3  -0.882932D+01 -0.539220D-01  0.121416D+02 -0.241749D+01  0.237151D+01
                16            17            18            19            20 
      1   0.503693D-01  0.761716D+01 -0.267850D+01 -0.142050D+01 -0.165855D+00
      2  -0.145589D+02  0.636150D+01 -0.198359D+02  0.571275D+01  0.566461D+00
      3   0.739274D+00  0.523528D+01 -0.608498D+01  0.308281D+01 -0.683739D+01
                21            22            23            24            25 
      1  -0.153426D+00 -0.304669D+01  0.111262D+01  0.842168D+00 -0.832762D+00
      2   0.448821D+01  0.152595D+01 -0.218946D+00  0.120471D+01 -0.519479D+01
      3   0.829852D+00  0.795487D-01 -0.177591D+01  0.248766D+01  0.983165D+00
                26            27            28            29            30 
      1   0.363770D+01 -0.162497D+00  0.154690D+01  0.514446D+00 -0.101722D+01
      2  -0.125448D+01 -0.356104D+01 -0.187945D-01  0.616764D-01  0.327146D+01
      3   0.183767D+01  0.598334D+00 -0.166446D+02 -0.490439D+01 -0.232276D+01
                31            32            33            34            35 
      1   0.168523D+01 -0.581865D+01 -0.168232D+01 -0.218814D+01  0.842888D+01
      2   0.540116D+00 -0.724269D+00 -0.394999D+00 -0.349360D+01  0.267236D+00
      3   0.155760D+01  0.172599D+01 -0.998251D+00 -0.361898D+01  0.153384D+01
                36            37            38            39            40 
      1  -0.587175D+01 -0.521977D+00  0.130776D+01  0.268700D+01  0.209113D+01
      2  -0.116921D+01 -0.922673D+01 -0.545823D+00 -0.493802D+01  0.413735D+01
      3   0.151562D+01 -0.865446D+01  0.291394D+01  0.585230D+00  0.562589D+01
                41            42            43            44            45 
      1  -0.604352D+01  0.557308D+01  0.122069D+00  0.618220D+01  0.629400D+01
      2  -0.105654D+01 -0.424480D+01 -0.158076D+02 -0.149025D+01  0.547166D+01
      3   0.135648D+02 -0.722062D+00 -0.243926D+01 -0.244099D+01  0.632893D+00
                46            47            48            49            50 
      1   0.187442D+00  0.106910D+01 -0.401771D+01  0.308313D+00  0.290742D+01
      2   0.194496D+01  0.870800D+00  0.658381D+01 -0.479341D+01  0.252632D+01
      3  -0.667361D-01 -0.801522D+01 -0.138257D+01  0.503216D+01 -0.219927D+02
                51            52            53            54            55 
      1  -0.967663D+01 -0.188909D+00  0.186933D+01 -0.258500D+01 -0.215478D+01
      2   0.698899D+01  0.283950D+01  0.556855D+01  0.303243D+01  0.206862D+01
      3  -0.266679D+01  0.410518D+00 -0.181080D+01 -0.555125D+01 -0.542533D+01
                56            57            58            59            60 
      1  -0.440642D+01  0.225833D+01 -0.450452D+01 -0.216867D+01 -0.239915D+01
      2   0.294540D+01  0.783993D+01  0.927765D+00  0.708177D+00 -0.185739D+00
      3  -0.152453D+02 -0.220542D+00 -0.118770D+02 -0.602495D+01  0.282966D+01
                61            62            63            64            65 
      1   0.996043D+00  0.288625D+01 -0.181815D+01  0.213840D+00 -0.534466D+00
      2   0.468889D+01 -0.175433D+01 -0.734235D+01  0.130833D+01 -0.303700D+00
      3   0.151116D+01  0.221223D+01  0.217714D+01 -0.101714D+00  0.324975D+00
                66            67            68            69            70 
      1   0.132541D+00  0.280332D+00  0.907713D+00 -0.283822D+00  0.265322D+00
      2  -0.283048D-01 -0.102813D+01  0.899445D+00  0.257679D+00 -0.320256D+01
      3  -0.455491D+00  0.228946D+01 -0.183033D+00 -0.655286D+00  0.107640D+01
                71            72            73            74            75 
      1   0.312371D+01 -0.573534D+00  0.127145D+01 -0.952596D+00 -0.591645D+00
      2   0.503772D+00  0.204570D+01  0.187691D+01  0.291812D+00  0.709578D+00
      3  -0.465128D+00 -0.404737D+00  0.205139D+00 -0.237887D+01 -0.747736D+00
                76            77            78            79            80 
      1  -0.884846D+00  0.668123D+00  0.802399D+00 -0.125220D+01  0.240201D+01
      2  -0.104695D+01  0.942375D+00  0.101172D+01 -0.446300D+01  0.219089D+00
      3  -0.308462D+00 -0.149582D+00 -0.447331D+00 -0.221170D+01 -0.604482D-01
                81            82            83            84            85 
      1   0.488557D+01 -0.104607D+01 -0.577048D+00 -0.731104D+00 -0.133375D+01
      2   0.439461D+01  0.485039D+00  0.631605D+00  0.125736D+01  0.154102D+01
      3   0.184548D+01  0.307724D+01 -0.137453D+01  0.128846D-01  0.508203D+01
                86            87            88            89            90 
      1  -0.331877D+01 -0.204097D+01 -0.943920D+00 -0.247876D+00  0.927304D-01
      2   0.147958D+01 -0.494116D+00 -0.439430D+00 -0.377019D+00 -0.148703D+00
      3   0.517400D+01  0.168835D+00  0.125289D+01  0.702197D+00  0.128379D+01
                91            92            93            94            95 
      1   0.339336D+01  0.376724D+01 -0.154565D+00  0.450844D+01  0.367036D+01
      2  -0.270842D+01 -0.219825D+01 -0.174356D+01 -0.949070D+00 -0.340661D+01
      3   0.872583D+01  0.927538D+01 -0.130910D+01  0.117260D+02  0.138344D+02
                96            97            98            99           100 
      1  -0.184351D+01  0.182320D+00  0.803322D+00 -0.109292D+01 -0.286092D+01
      2  -0.291298D+01 -0.174201D+01 -0.209075D+01 -0.677844D+00 -0.386964D+00
      3  -0.275049D+00 -0.113219D+01  0.372437D+00  0.925574D+00  0.215860D+02
               101           102           103           104           105 
      1  -0.499807D+00 -0.255775D+01 -0.365180D+00 -0.943298D+00 -0.124422D+01
      2   0.278642D+00  0.532312D+00 -0.249943D-01  0.449284D+00  0.110915D+01
      3  -0.263907D+01  0.331085D+01  0.229775D+01  0.184308D+01 -0.439523D+00
               106           107           108           109           110 
      1  -0.511872D+00 -0.375593D+00 -0.999764D+00  0.433888D+00 -0.928484D+00
      2  -0.169437D+01  0.114175D+01  0.197515D+00  0.720541D-01 -0.325229D+00
      3   0.598508D+01 -0.903327D+00 -0.153559D+00 -0.112767D+01  0.684199D+00
               111           112           113           114           115 
      1   0.269098D+01 -0.460028D+00  0.342921D+01 -0.516388D+01  0.167527D+01
      2   0.532747D+00  0.407024D+00  0.412445D+00 -0.686032D+00 -0.143602D+01
      3   0.274432D-01  0.276512D+01  0.414408D+00 -0.229484D+00 -0.224718D+01
               116           117           118           119           120 
      1  -0.425125D+01  0.745783D+01  0.301455D+00  0.102368D+01  0.905415D+00
      2  -0.738989D+00  0.119007D+01  0.805558D+01 -0.150438D+01  0.100987D+02
      3   0.100014D+00 -0.833125D+00  0.175975D+01 -0.455329D+01  0.989190D+00
               121           122           123           124           125 
      1  -0.295609D+00 -0.483053D+00 -0.125181D+01  0.510399D+00  0.329543D+01
      2  -0.218443D+01  0.147244D+01 -0.634973D+01  0.941726D+01 -0.504351D+01
      3  -0.175794D+01  0.102827D+01 -0.793778D+00  0.221555D+01 -0.575882D+01
               126 
      1   0.199175D+01
      2   0.194453D+02
      3   0.447942D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.525452D+02 -0.437567D+01  0.446685D+01 -0.775425D+01  0.140160D+02
      2   0.268674D+02  0.187287D+01 -0.327250D+01  0.201624D+01 -0.141233D+02
      3   0.256778D+02  0.250280D+01 -0.119435D+01  0.573801D+01  0.107283D+00
      4   0.360483D+00 -0.101276D+02 -0.232533D+01  0.111022D+02  0.217279D+01
      5   0.707902D+01 -0.186837D+01 -0.787221D+01  0.252421D+01  0.458504D-01
      6  -0.249052D+01  0.828081D+00 -0.786038D+00  0.113295D+01  0.595475D+00
                 6             7             8             9            10 
      1   0.569407D+01  0.662622D+01  0.470434D+01  0.797097D+01  0.841866D+02
      2  -0.279702D+00 -0.651513D+01 -0.136425D+01  0.289748D+01 -0.393748D+02
      3  -0.541437D+01 -0.111090D+00 -0.334009D+01 -0.108684D+02 -0.448118D+02
      4  -0.738051D+00  0.781958D+00  0.278786D+01 -0.187992D+01  0.413645D+01
      5  -0.282755D+01  0.291236D+01 -0.174764D+00 -0.342981D+01 -0.265255D+02
      6   0.385840D+01 -0.727232D+00  0.225037D+01  0.491822D+00  0.445327D+01
                11            12            13            14            15 
      1   0.111784D+02 -0.238440D+02  0.192268D+02 -0.265697D+01 -0.110799D+01
      2  -0.845117D+01  0.129070D+02 -0.155471D+02  0.188053D+02  0.412770D+00
      3  -0.272726D+01  0.109370D+02 -0.367975D+01 -0.161483D+02  0.695216D+00
      4   0.254870D+02  0.559133D+01  0.286109D+02 -0.527863D+01 -0.434110D+01
      5   0.509505D+01  0.656770D+01  0.443498D+01 -0.369557D+01  0.125282D+02
      6  -0.164295D+00  0.156162D+01 -0.394511D+00  0.406755D+01  0.118785D+02
                16            17            18            19            20 
      1  -0.295298D+02 -0.714077D+00 -0.862833D+01  0.129195D+01 -0.217395D+01
      2   0.189439D+02 -0.171354D+01 -0.396967D+01  0.101523D+01 -0.878272D-03
      3   0.105859D+02  0.242762D+01  0.125980D+02 -0.230717D+01  0.217483D+01
      4   0.803297D+01 -0.843929D+01  0.106196D+02 -0.155073D+01  0.508155D+01
      5   0.111780D+02  0.112652D+02 -0.389111D+02  0.290881D+01  0.155567D+01
      6   0.125539D+01  0.143602D+02  0.940082D+01 -0.719729D+00 -0.157482D+01
                21            22            23            24            25 
      1   0.252438D+00  0.206670D+01  0.407621D+01  0.333721D+01 -0.591933D+01
      2  -0.122081D+01 -0.197237D+01 -0.429306D+01  0.276576D+01  0.213417D+01
      3   0.968370D+00 -0.943246D-01  0.216847D+00 -0.610296D+01  0.378516D+01
      4   0.232003D+01 -0.681817D+01  0.572152D+01  0.112060D+01  0.349378D+01
      5   0.357135D+01  0.103320D+01  0.107263D+01  0.129296D+01 -0.306029D+00
      6   0.367841D+00  0.189432D+01  0.250982D-02 -0.700869D+01  0.962549D+00
                26            27            28            29            30 
      1   0.474479D+01  0.587101D+01  0.463237D+01  0.391700D+01 -0.198218D+01
      2   0.517481D+00  0.913266D+01 -0.485037D+01 -0.613979D+01  0.130246D+01
      3  -0.526227D+01 -0.150037D+02  0.217998D+00  0.222279D+01  0.679719D+00
      4  -0.351921D+01 -0.486700D-01 -0.750582D+01 -0.228815D+01 -0.312025D+00
      5  -0.101169D+01 -0.123400D+01 -0.197334D+01  0.732597D+00  0.490528D+01
      6   0.109106D+01 -0.321390D+01 -0.154560D+01 -0.107209D+01  0.341899D+01
                31            32            33            34            35 
      1  -0.107405D+01 -0.114046D+02 -0.630515D+01  0.345339D+00 -0.881271D+01
      2  -0.136329D+01  0.198219D+02  0.566213D+01  0.239891D+00  0.101588D+02
      3   0.243734D+01 -0.841734D+01  0.643028D+00 -0.585231D+00 -0.134613D+01
      4   0.271354D+01 -0.544879D+01 -0.335084D+01 -0.638470D+00 -0.311869D+01
      5   0.902391D+00 -0.211579D+01  0.465205D+00  0.265522D+01  0.767541D+00
      6  -0.511248D+01  0.911165D+01 -0.191232D+00  0.420121D+01 -0.712771D+01
                36            37            38            39            40 
      1   0.412689D+01 -0.423362D+01  0.940227D+01  0.281181D+00 -0.656822D+01
      2  -0.766051D+01 -0.765919D+00 -0.105223D+02 -0.427184D+01  0.667877D+00
      3   0.353362D+01  0.499954D+01  0.112001D+01  0.399066D+01  0.590034D+01
      4   0.266885D+01 -0.207652D+01 -0.179252D+02 -0.670167D+01 -0.255506D+02
      5  -0.272348D+01 -0.188087D+01 -0.800810D+01 -0.101478D+02 -0.132481D+02
      6   0.123412D+02 -0.111357D+01 -0.337239D+00 -0.309900D+01 -0.113548D+01
                41            42            43            44            45 
      1   0.108768D+01 -0.403233D+00  0.359650D+01 -0.556413D+01 -0.409923D+01
      2  -0.143790D+02  0.594063D+01 -0.422136D+01 -0.130579D+01 -0.176231D+01
      3   0.132913D+02 -0.553740D+01  0.624861D+00  0.686992D+01  0.586154D+01
      4  -0.275459D+02 -0.474821D+01 -0.146291D+02  0.155090D+01 -0.209460D+01
      5  -0.547132D+01 -0.792582D+01 -0.304306D+01 -0.142695D+01  0.526652D+01
      6  -0.524021D+01 -0.924971D+01 -0.143964D+01  0.296301D+01 -0.556187D+01
                46            47            48            49            50 
      1   0.227311D+02  0.904547D+01  0.313184D+01  0.132573D+02 -0.126688D+02
      2  -0.732795D+01  0.214983D+01 -0.233113D+01  0.628175D+00  0.348237D+02
      3  -0.154032D+02 -0.111953D+02 -0.800713D+00 -0.138855D+02 -0.221549D+02
      4   0.251449D+02  0.272845D+02  0.633227D+01  0.325522D+02  0.539922D+02
      5   0.894412D+01  0.672502D+01  0.130937D+02  0.677338D+01  0.104354D+02
      6   0.282277D+01  0.216930D+01  0.564882D+01  0.421933D+01  0.650734D+01
                51            52            53            54            55 
      1  -0.294414D+01  0.340472D+01 -0.134074D+01 -0.197582D+01  0.417009D+02
      2   0.800213D+00 -0.158315D+01  0.160373D+01 -0.764184D+00 -0.250291D+02
      3   0.214393D+01 -0.182157D+01 -0.262992D+00  0.274000D+01 -0.166718D+02
      4   0.895589D+01  0.659560D+01  0.615817D+01  0.139746D+02 -0.173682D+02
      5   0.151998D+02  0.143382D+02  0.139113D+02  0.107362D+02 -0.136230D+02
      6   0.147862D+02  0.628860D+01  0.124005D+02  0.658542D+01  0.246526D+01
                56            57            58            59            60 
      1  -0.511129D+01 -0.687084D+01  0.607623D+01  0.108479D+02 -0.260345D+01
      2   0.369604D-01  0.855050D+01 -0.715026D+01 -0.280738D+01  0.263859D+00
      3   0.507433D+01 -0.167966D+01  0.107404D+01 -0.804050D+01  0.233959D+01
      4   0.202297D+02  0.526123D+01  0.189902D+02 -0.612458D+01 -0.224796D+01
      5   0.457057D+01  0.168478D+02  0.844154D+00 -0.397477D+01 -0.145627D+01
      6  -0.170352D+01 -0.380932D+01 -0.679748D+00  0.157241D+01  0.692045D+01
                61            62            63            64            65 
      1  -0.402604D+01  0.174970D+01  0.283554D+01  0.353851D-01  0.152508D+00
      2   0.470006D+01 -0.139202D+01 -0.107869D+02 -0.351274D+01  0.632082D+00
      3  -0.674013D+00 -0.357671D+00  0.795135D+01  0.347736D+01 -0.784591D+00
      4   0.673289D+01 -0.521614D+01 -0.661578D+01 -0.345685D+00  0.670667D+00
      5   0.160949D+02 -0.617560D+01 -0.167531D+02 -0.857496D+00  0.853580D+00
      6  -0.198313D+01  0.539421D+01  0.348672D+01  0.106081D+01 -0.379304D+00
                66            67            68            69            70 
      1   0.127815D+01  0.185604D+00 -0.413100D+01 -0.348165D+01  0.140357D+01
      2   0.876537D+00  0.926273D+00 -0.413836D+00 -0.198365D+01  0.750976D+00
      3  -0.215469D+01 -0.111188D+01  0.454483D+01  0.546530D+01 -0.215454D+01
      4   0.393156D+00  0.262086D+01 -0.608758D+00 -0.136242D-01  0.953070D+00
      5   0.444442D+01  0.111439D+01 -0.123412D+00 -0.441617D+00  0.422386D+01
      6  -0.166339D+00 -0.584471D+00  0.352168D+01  0.713606D+01 -0.638513D+00
                71            72            73            74            75 
      1  -0.233678D+01 -0.179579D+02  0.405265D+01  0.248922D+00  0.263895D+01
      2  -0.368082D+01 -0.133910D+02 -0.484116D+01  0.219934D-01  0.104120D+01
      3   0.601760D+01  0.313489D+02  0.788513D+00 -0.270915D+00 -0.368015D+01
      4   0.816658D+00  0.178791D+00 -0.482578D+00  0.238188D+01 -0.155780D+00
      5   0.354616D+00  0.462378D+00 -0.223378D+01  0.612404D+00  0.576917D+01
      6   0.505965D+01  0.507562D+01  0.470209D+00 -0.640939D+00  0.404422D+00
                76            77            78            79            80 
      1   0.426833D+01 -0.387875D+01 -0.234049D+01  0.887709D+01  0.954149D+00
      2  -0.126687D+01  0.126676D+01 -0.184560D+01 -0.723718D+00 -0.130782D+01
      3  -0.300146D+01  0.261199D+01  0.418609D+01 -0.815337D+01  0.353676D+00
      4  -0.323768D+00  0.622433D+00  0.882680D+00 -0.172924D+01  0.367709D+00
      5   0.637021D+00  0.449590D+00  0.118581D+01  0.250898D+01 -0.796634D+00
      6  -0.779567D+00  0.368020D+00  0.344403D+01  0.101955D+01  0.360872D+01
                81            82            83            84            85 
      1  -0.215941D+02  0.100024D+01 -0.252534D+01  0.995372D-01 -0.968845D+01
      2  -0.818204D+01  0.219512D+01  0.327687D+01  0.120560D+00  0.905715D+01
      3   0.297761D+02 -0.319535D+01 -0.751530D+00 -0.220097D+00  0.631298D+00
      4   0.612282D+00  0.148363D+01  0.630911D+01  0.343077D+00  0.238312D+01
      5   0.443501D+01 -0.292673D+00 -0.204566D+00  0.196424D+01 -0.636685D+00
      6  -0.433960D+01  0.232069D+00 -0.737843D+00  0.530316D+00 -0.160815D+01
                86            87            88            89            90 
      1  -0.213243D+02  0.303874D+01 -0.253116D+01 -0.261186D+00 -0.431423D+01
      2   0.284746D+02 -0.193962D+01  0.231008D+01  0.105375D+01  0.251553D+01
      3  -0.715036D+01 -0.109912D+01  0.221085D+00 -0.792565D+00  0.179870D+01
      4  -0.418649D+01  0.431111D+00  0.159636D+00 -0.123703D+01 -0.462942D+00
      5  -0.309349D+00 -0.580842D+00  0.629721D+00 -0.806756D+00 -0.283049D+00
      6  -0.520120D+01  0.418561D+01  0.142822D+01  0.435512D+01 -0.697008D+00
                91            92            93            94            95 
      1  -0.130338D+02 -0.581781D+01  0.186354D+01 -0.140971D+02 -0.864715D+01
      2   0.103580D+02  0.284545D+01 -0.287535D+01  0.804608D+01  0.977978D+01
      3   0.267579D+01  0.297236D+01  0.101181D+01  0.605102D+01 -0.113263D+01
      4  -0.201257D+01 -0.296724D+01 -0.122175D+01  0.442231D+01 -0.147818D+02
      5   0.377855D+01 -0.119524D-01 -0.364648D+01  0.480400D+01 -0.282898D+01
      6  -0.178720D+01 -0.191863D+00 -0.519596D+00 -0.286047D+01  0.436102D+01
                96            97            98            99           100 
      1   0.688012D+00  0.150418D+01 -0.202753D+01 -0.271910D+01  0.559655D+01
      2  -0.691754D+00 -0.103775D+01  0.139032D+01  0.810625D+00  0.719857D+00
      3   0.374232D-02 -0.466431D+00  0.637209D+00  0.190847D+01 -0.631641D+01
      4  -0.472770D+01  0.485132D+00 -0.230918D+01 -0.245988D+01  0.117243D+02
      5  -0.587110D+01  0.183582D+01 -0.244090D+01 -0.220215D+01 -0.300698D+00
      6   0.347045D+01 -0.677350D+00  0.359085D+01  0.362481D+01  0.286464D+01
               101           102           103           104           105 
      1  -0.927059D+01  0.200034D+01 -0.420737D+01 -0.227063D+01 -0.314943D+00
      2   0.131094D+02 -0.122756D+00  0.683751D+01  0.634648D+01  0.752880D+00
      3  -0.383877D+01 -0.187758D+01 -0.263015D+01 -0.407585D+01 -0.437936D+00
      4   0.790026D+01  0.153205D+01  0.781495D+01  0.814730D+01  0.127102D+01
      5  -0.308368D+00 -0.139258D+00 -0.719550D+00  0.444193D+00  0.161778D+01
      6  -0.721784D+00  0.389835D+01  0.183129D+00  0.946269D-01  0.261978D+01
               106           107           108           109           110 
      1   0.285312D+00 -0.178752D+01 -0.140167D+01 -0.141033D+01  0.190673D+01
      2   0.246195D+00  0.193254D+01  0.763877D+00  0.188919D+01 -0.225008D+01
      3  -0.531507D+00 -0.145020D+00  0.637798D+00 -0.478864D+00  0.343345D+00
      4   0.297288D+01  0.153003D+01  0.194703D+01 -0.229693D+01  0.498544D+01
      5   0.186616D+01  0.144958D+01  0.470830D-01  0.141905D+01 -0.259318D+01
      6   0.106172D+01  0.355888D+01  0.146064D+01 -0.318567D+01  0.339576D+01
               111           112           113           114           115 
      1  -0.142004D+01  0.178122D+01 -0.135014D+02  0.842963D+01 -0.265271D+01
      2   0.772795D+00 -0.214088D+01  0.160218D+02 -0.877057D+01  0.136961D+01
      3   0.647248D+00  0.359657D+00 -0.252039D+01  0.340936D+00  0.128310D+01
      4  -0.348552D+01  0.419952D+01 -0.281272D+01  0.197530D+01 -0.340596D+01
      5   0.346573D+01 -0.104854D+01  0.146208D+01 -0.112041D+01  0.317313D+01
      6  -0.498222D+01  0.238473D+01 -0.150358D+02  0.137178D+02 -0.485481D+01
               116           117           118           119           120 
      1   0.131250D+02 -0.131910D+02  0.258091D+02 -0.535573D+01  0.172243D+02
      2  -0.114040D+02  0.690028D+01 -0.172497D+02  0.280829D+01 -0.110367D+02
      3  -0.172107D+01  0.629069D+01 -0.855941D+01  0.254744D+01 -0.618756D+01
      4   0.318253D+01 -0.393679D+01 -0.829508D+01  0.748994D+01 -0.532725D+01
      5  -0.217120D+01  0.313029D+01  0.228978D+02 -0.490654D+01  0.234548D+02
      6   0.182562D+02 -0.191291D+02 -0.352676D+01  0.113055D+01 -0.246784D+01
               121           122           123           124           125 
      1  -0.408329D+01  0.781138D+00 -0.318249D+01  0.190561D+02 -0.392920D+01
      2   0.248239D+01  0.254612D-01  0.190442D+01 -0.161738D+02  0.401566D+01
      3   0.160089D+01 -0.806599D+00  0.127808D+01 -0.288228D+01 -0.864553D-01
      4   0.714314D+01 -0.295282D+01  0.487091D+01 -0.980514D+01  0.744569D+01
      5  -0.741487D+01  0.460942D+01 -0.120662D+02  0.317931D+02 -0.118280D+02
      6   0.268044D+01 -0.248129D+01  0.671074D+01 -0.498086D+01  0.475091D+01
               126 
      1   0.135580D+02
      2  -0.180228D+02
      3   0.446479D+01
      4  -0.125026D+02
      5   0.407992D+02
      6  -0.728174D+01
 End of Minotr F.D. properties file   788 does not exist.
 Leave Link 1002 at Fri Aug 13 10:56:32 2021, MaxMem=  5368709120 cpu:            4071.6 elap:             509.5
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l601.exe)
 Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0.

 **********************************************************************

            Population analysis using the SCF density.

 **********************************************************************

 Orbital symmetries:
       Occupied  (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A)
       Virtual   (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A)
                 (A) (A) (A) (A) (A) (A) (A) (A) (A)
 The electronic state is 1-A.
 Alpha  occ. eigenvalues --  -89.04043 -19.31004 -19.25455 -14.47585 -10.43751
 Alpha  occ. eigenvalues --  -10.37273 -10.35830  -8.08666  -6.04144  -6.03793
 Alpha  occ. eigenvalues --   -6.03147  -1.20291  -1.11942  -1.02689  -0.91033
 Alpha  occ. eigenvalues --   -0.83014  -0.73469  -0.69873  -0.64036  -0.63041
 Alpha  occ. eigenvalues --   -0.59369  -0.54905  -0.54349  -0.52983  -0.51492
 Alpha  occ. eigenvalues --   -0.48446  -0.46848  -0.43601  -0.41217  -0.39808
 Alpha  occ. eigenvalues --   -0.35820  -0.34450
 Alpha virt. eigenvalues --    0.04969   0.05725   0.07816   0.08028   0.09659
 Alpha virt. eigenvalues --    0.10459   0.11925   0.12768   0.13408   0.14580
 Alpha virt. eigenvalues --    0.15233   0.15982   0.18119   0.18788   0.19232
 Alpha virt. eigenvalues --    0.19769   0.20326   0.22360   0.23146   0.23573
 Alpha virt. eigenvalues --    0.23864   0.25036   0.25258   0.26845   0.28010
 Alpha virt. eigenvalues --    0.28215   0.28963   0.31277   0.31312   0.31462
 Alpha virt. eigenvalues --    0.32206   0.33627   0.35134   0.37550   0.38089
 Alpha virt. eigenvalues --    0.38555   0.39076   0.39870   0.40540   0.40774
 Alpha virt. eigenvalues --    0.41672   0.42302   0.42682   0.43384   0.43730
 Alpha virt. eigenvalues --    0.44831   0.45399   0.46292   0.47516   0.49454
 Alpha virt. eigenvalues --    0.50110   0.50960   0.51043   0.52285   0.53037
 Alpha virt. eigenvalues --    0.54284   0.54616   0.55896   0.56368   0.56772
 Alpha virt. eigenvalues --    0.57743   0.58333   0.58669   0.60132   0.61744
 Alpha virt. eigenvalues --    0.62081   0.63343   0.64388   0.65210   0.66364
 Alpha virt. eigenvalues --    0.68401   0.69083   0.70853   0.70980   0.72220
 Alpha virt. eigenvalues --    0.76167   0.77135   0.78406   0.79497   0.81429
 Alpha virt. eigenvalues --    0.82479   0.84512   0.85607   0.86255   0.86795
 Alpha virt. eigenvalues --    0.89585   0.90450   0.92567   0.96104   0.96459
 Alpha virt. eigenvalues --    0.99648   1.01420   1.02354   1.04758   1.05466
 Alpha virt. eigenvalues --    1.07459   1.09555   1.10490   1.12236   1.14613
 Alpha virt. eigenvalues --    1.15105   1.15502   1.17644   1.19892   1.22463
 Alpha virt. eigenvalues --    1.24663   1.25718   1.29690   1.33321   1.34656
 Alpha virt. eigenvalues --    1.37661   1.41847   1.42243   1.45548   1.48340
 Alpha virt. eigenvalues --    1.55770   1.57018   1.60303   1.62859   1.67867
 Alpha virt. eigenvalues --    1.71066   1.71887   1.76390   1.77048   1.78067
 Alpha virt. eigenvalues --    1.80895   1.83306   1.85168   1.86673   1.89893
 Alpha virt. eigenvalues --    1.91527   1.92844   1.94634   1.98711   2.02423
 Alpha virt. eigenvalues --    2.04239   2.07251   2.10145   2.11287   2.13087
 Alpha virt. eigenvalues --    2.15845   2.17974   2.19970   2.22497   2.27475
 Alpha virt. eigenvalues --    2.28634   2.29265   2.32637   2.35749   2.37840
 Alpha virt. eigenvalues --    2.39756   2.42679   2.46692   2.50794   2.57342
 Alpha virt. eigenvalues --    2.59518   2.61586   2.70512   2.83562   2.91160
 Alpha virt. eigenvalues --    2.93959   2.96379   2.97146   3.03375   3.06147
 Alpha virt. eigenvalues --    3.10810   3.14227   3.17988   3.21610   3.25599
 Alpha virt. eigenvalues --    3.35357   3.45478   3.53731   3.64440   3.70221
 Alpha virt. eigenvalues --    3.91661   4.03751
          Condensed to atoms (all electrons):
               1          2          3          4          5          6
     1  C    4.705913   0.245600   0.416821  -0.024536  -0.065700  -0.010062
     2  S    0.245600  15.828597  -0.170355  -0.011269   0.042633  -0.000805
     3  C    0.416821  -0.170355   5.868044  -0.218481  -0.186629   0.013835
     4  N   -0.024536  -0.011269  -0.218481   7.577174  -0.038032   0.004375
     5  C   -0.065700   0.042633  -0.186629  -0.038032   5.207422   0.249550
     6  O   -0.010062  -0.000805   0.013835   0.004375   0.249550   8.264306
     7  O    0.003731  -0.005305  -0.046890  -0.018802   0.093381   0.009042
     8  H    0.032314  -0.007514   0.194376  -0.068446   0.001803  -0.008493
     9  H    0.321640  -0.038876   0.115806  -0.033645  -0.010152   0.000764
    10  H    0.294161   0.001820  -0.014790   0.020927  -0.004545   0.003680
    11  H   -0.000404  -0.000064  -0.047594  -0.044303   0.109766  -0.016987
    12  H   -0.033614   0.012784   0.028784   0.022472   0.003391  -0.001123
    13  H    0.000573   0.000198   0.165209   0.118201   0.018966  -0.001021
    14  H   -0.000808   0.343945   0.000025  -0.000167   0.000007   0.000054
               7          8          9         10         11         12
     1  C    0.003731   0.032314   0.321640   0.294161  -0.000404  -0.033614
     2  S   -0.005305  -0.007514  -0.038876   0.001820  -0.000064   0.012784
     3  C   -0.046890   0.194376   0.115806  -0.014790  -0.047594   0.028784
     4  N   -0.018802  -0.068446  -0.033645   0.020927  -0.044303   0.022472
     5  C    0.093381   0.001803  -0.010152  -0.004545   0.109766   0.003391
     6  O    0.009042  -0.008493   0.000764   0.003680  -0.016987  -0.001123
     7  O    8.155936  -0.004031   0.002635  -0.001672   0.217314   0.003061
     8  H   -0.004031   0.930782   0.022347   0.000388   0.020306   0.074676
     9  H    0.002635   0.022347   0.518591   0.004777   0.005397   0.013242
    10  H   -0.001672   0.000388   0.004777   0.644186   0.000618  -0.002955
    11  H    0.217314   0.020306   0.005397   0.000618   0.469050   0.011078
    12  H    0.003061   0.074676   0.013242  -0.002955   0.011078   0.812864
    13  H   -0.004566  -0.072586  -0.002072  -0.002815  -0.017798  -0.115562
    14  H   -0.000041  -0.000519  -0.007104  -0.004442   0.000042  -0.001155
              13         14
     1  C    0.000573  -0.000808
     2  S    0.000198   0.343945
     3  C    0.165209   0.000025
     4  N    0.118201  -0.000167
     5  C    0.018966   0.000007
     6  O   -0.001021   0.000054
     7  O   -0.004566  -0.000041
     8  H   -0.072586  -0.000519
     9  H   -0.002072  -0.007104
    10  H   -0.002815  -0.004442
    11  H   -0.017798   0.000042
    12  H   -0.115562  -0.001155
    13  H    0.805640   0.000144
    14  H    0.000144   0.411631
 Mulliken charges:
               1
     1  C    0.114371
     2  S   -0.241390
     3  C   -0.118163
     4  N   -0.285468
     5  C    0.578138
     6  O   -0.507115
     7  O   -0.403794
     8  H   -0.115402
     9  H    0.086648
    10  H    0.060662
    11  H    0.293579
    12  H    0.172056
    13  H    0.107490
    14  H    0.258388
 Sum of Mulliken charges =  -0.00000
 Mulliken charges with hydrogens summed into heavy atoms:
               1
     1  C    0.261682
     2  S    0.016998
     3  C   -0.233565
     4  N   -0.005922
     5  C    0.578138
     6  O   -0.507115
     7  O   -0.110215
 Electronic spatial extent (au):  <R**2>=           1108.8518
 Charge=             -0.0000 electrons
 Dipole moment (field-independent basis, Debye):
    X=              3.2495    Y=              2.8471    Z=              0.3392  Tot=              4.3336
 Quadrupole moment (field-independent basis, Debye-Ang):
   XX=            -60.2679   YY=            -50.2640   ZZ=            -46.5937
   XY=             -5.6381   XZ=              4.0976   YZ=             -4.2104
 Traceless Quadrupole moment (field-independent basis, Debye-Ang):
   XX=             -7.8927   YY=              2.1112   ZZ=              5.7815
   XY=             -5.6381   XZ=              4.0976   YZ=             -4.2104
 Octapole moment (field-independent basis, Debye-Ang**2):
  XXX=             19.8345  YYY=             15.6866  ZZZ=              0.1208  XYY=              1.5435
  XXY=             10.5154  XXZ=              8.5347  XZZ=             -0.8637  YZZ=              3.3231
  YYZ=             -0.7089  XYZ=              0.0284
 Hexadecapole moment (field-independent basis, Debye-Ang**3):
 XXXX=          -1068.7652 YYYY=           -275.1178 ZZZZ=           -106.5155 XXXY=            -22.4518
 XXXZ=             38.2938 YYYX=            -12.5510 YYYZ=            -13.8691 ZZZX=              6.0571
 ZZZY=             -4.5316 XXYY=           -238.9265 XXZZ=           -184.9759 YYZZ=            -61.5901
 XXYZ=            -12.9893 YYXZ=             -2.5833 ZZXY=             -4.8663
 N-N= 3.761271553578D+02 E-N=-2.453733018704D+03  KE= 7.172542870913D+02
 No NMR shielding tensors so no spin-rotation constants.
 Leave Link  601 at Fri Aug 13 10:56:33 2021, MaxMem=  5368709120 cpu:               1.9 elap:               0.4
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l716.exe)
 Electric field and nuclear coordinate derivatives read from checkpoint file.
 Rotating derivatives to standard orientation.
 Dipole        = 1.26382215D+00 1.11108557D+00 1.24443413D-01
 Polarizability= 8.42091625D+01 1.05342687D+00 6.66948161D+01
                -4.60358257D-01 9.06411348D-01 5.62830567D+01
 Translational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 2      0.0000    0.0000       -0.0000    0.0000       -0.0000    0.0000
 3     -0.0000    0.0000        0.0000    0.0000        0.0000    0.0000
 4     -0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 5      0.0000    0.0000       -0.0000    0.0000        0.0000    0.0000
 6      0.0000    0.0000        0.0000    0.0000       -0.0000    0.0000
 Translational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1      0.0000    0.0000        0.3299    0.3300        0.4576    0.4579
 2     -0.3299   -0.3300       -1.1225   -1.1219       -7.6708   -7.6742
 3     -0.4576   -0.4579       13.7905   13.7910        1.1222    1.1219
 4      1.1225    1.1219       -0.0000    0.0000       -0.4576   -0.4579
 5     -6.1197   -6.1168        0.4576    0.4579        0.3304    0.3300
 6     -1.1222   -1.1219       -0.3304   -0.3300        0.0000    0.0000
 Translational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0000    0.0000       -0.9900   -0.9900        1.3736    1.3736
 2      3.3657    3.3657       -0.0000    0.0000        1.3736    1.3736
 3      3.3657    3.3657       -0.9900   -0.9900        0.0000    0.0000
 4     -0.9900   -0.9900       -3.3657   -3.3657      -23.0227  -23.0227
 5     -1.3736   -1.3736       41.3730   41.3730        3.3657    3.3657
 6    -18.3503  -18.3503        1.3736    1.3736        0.9900    0.9900
 Rotational dAlpha, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0542    0.0000       -1.7951   -1.3200       -2.9424   -1.8314
 2      1.0347    1.3200        4.4304    4.4876       30.5565   30.6969
 3      1.8737    1.8314      -55.0469  -55.1639       -4.4631   -4.4876
 4     -4.3516   -4.4876       -0.1626    0.0000        1.9322    1.8314
 5     24.5413   24.4670       -2.1432   -1.8314       -0.9933   -1.3200
 6      4.5280    4.4876        1.1539    1.3200        0.0956    0.0000
 Rotational dG, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1     -0.0505    0.0000        6.4819    6.5329       -7.0464   -7.0133
 2     -6.6327   -6.5329       11.4474   11.3918       17.6048   17.6838
 3      7.5201    7.0133        5.1123    4.8301      -12.4152  -11.3918
 4    -11.3614  -11.3918       -0.4218    0.0000        7.3771    7.0133
 5    -22.8433  -22.5139       -7.3752   -7.0133        7.1253    6.5329
 6     11.4830   11.3918       -6.2477   -6.5329       -0.3155    0.0000
 Rotational dA, IFr= 1:
                x                       y                       z
         lhs       rhs           lhs       rhs           lhs       rhs
 1    -15.7523  -15.8852       21.6388   21.5654       24.6465   24.7628
 2    -33.6321  -33.6617       19.4849   19.8965       25.0245   24.7628
 3    -33.5720  -33.6617       21.1748   21.5654       29.6127   29.1841
 4      1.6507    1.6689       17.9400   17.7765       20.9551   20.8287
 5      4.6468    4.4213       26.4098   25.9601      -18.3208  -17.7765
 6    -47.0749  -46.7887       -4.7021   -4.4213       -0.9919   -1.6689
 Full mass-weighted force constant matrix:
 Low frequencies ---   -2.3624   -1.6798    0.0017    0.0030    0.0039    2.5991
 Low frequencies ---   63.7493  106.0932  129.6830
 Diagonal vibrational polarizability:
       24.6136092      39.9488410      17.0381992
 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering
 activities (A**4/AMU), depolarization ratios for plane and unpolarized
 incident light, reduced masses (AMU), force constants (mDyne/A),
 Raman invariants Alpha2 = alpha**2, Beta2 = beta(alpha)**2 (A**4/AMU)
 ROA invariants AlphaG = alphaG', Gamma2 = beta(G')**2, Delta2 = beta(A)**2, (10**4 A**5/AMU)
 Far-From-Resonance Raman intensities (K), ROA intensites (10**4 K), CID=(ROA/Raman)*10**4
    Raman1;ROA1;CID1 =ICPu/SCPu(180), Raman2;ROA2;CID2 =ICPd/SCPd(90)
    Raman3;ROA3;CID3 =DCPI(180) RC180 = degree of circularity
 and normal coordinates:
 Incident light (cm**-1):   19436.35
                      1                      2                      3
                      A                      A                      A
 Frequencies --     63.7472               106.0931               129.6827
 Red. masses --      3.2528                 2.9918                 1.4071
 Frc consts  --      0.0078                 0.0198                 0.0139
 IR Inten    --      0.2202                11.5580                 7.1076
 RamAct Fr= 1--      1.0389                 0.1409                 0.5137
  Dep-P Fr= 1--      0.7308                 0.6299                 0.6835
  Dep-U Fr= 1--      0.8444                 0.7729                 0.8120
 Alpha2 Fr= 1--      0.0003                 0.0003                 0.0006
 Beta2  Fr= 1--      0.1462                 0.0181                 0.0695
 AlphaG Fr= 1--      0.0026                -0.0006                 0.0040
 Gamma2 Fr= 1--      0.5319                 0.1917                -0.0700
 Delta2 Fr= 1--      0.2770                 0.0619                 0.1109
 Raman1 Fr= 1--       4.156                  0.563                  2.055
 ROA1   Fr= 1--      59.923                 20.389                 -3.167
 CID1   Fr= 1--      14.420                 36.187                 -1.541
 Raman2 Fr= 1--       1.755                  0.218                  0.834
 ROA2   Fr= 1--      10.549                  4.106                 -2.566
 CID2   Fr= 1--       6.012                 18.858                 -3.076
 Raman3 Fr= 1--       3.509                  0.435                  1.668
 ROA3   Fr= 1--      59.923                 20.389                 -3.167
 CID3   Fr= 1--      17.076                 46.818                 -1.898
 RC180  Fr= 1--       0.689                  0.546                  0.624
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.02  -0.01    -0.01  -0.17  -0.18     0.00  -0.06  -0.10
     2  16     0.01   0.01   0.07    -0.01   0.13   0.08     0.03  -0.02   0.00
     3   6    -0.01  -0.04  -0.08    -0.02  -0.06  -0.08    -0.02   0.02  -0.02
     4   7     0.00  -0.04  -0.15     0.07  -0.07  -0.03     0.01  -0.00   0.07
     5   6    -0.00  -0.00  -0.02    -0.02  -0.00   0.01    -0.01   0.01   0.01
     6   8    -0.12   0.07  -0.14    -0.08  -0.00   0.09     0.01  -0.02   0.07
     7   8     0.14  -0.07   0.22     0.06   0.06   0.01    -0.04   0.03  -0.05
     8   1    -0.02  -0.12  -0.06    -0.10  -0.01  -0.11    -0.06   0.08  -0.04
     9   1    -0.06   0.07  -0.03    -0.12  -0.43  -0.12     0.00  -0.16  -0.07
    10   1     0.01   0.01   0.04     0.10  -0.16  -0.45     0.01  -0.05  -0.19
    11   1     0.16  -0.09   0.21     0.11   0.04  -0.06    -0.02   0.02  -0.03
    12   1     0.07  -0.02  -0.39     0.04  -0.13   0.11     0.04  -0.06   0.02
    13   1    -0.21  -0.07  -0.12     0.19  -0.03  -0.03    -0.01   0.05   0.10
    14   1    -0.13   0.63   0.31    -0.04  -0.55  -0.11    -0.14   0.86   0.34
                      4                      5                      6
                      A                      A                      A
 Frequencies --    176.1380               250.6238               324.8196
 Red. masses --      5.0203                 6.9625                 1.1121
 Frc consts  --      0.0918                 0.2577                 0.0691
 IR Inten    --     11.6287                 0.2546                24.8188
 RamAct Fr= 1--      0.6280                 1.9866                 0.4110
  Dep-P Fr= 1--      0.7191                 0.1536                 0.7163
  Dep-U Fr= 1--      0.8366                 0.2663                 0.8347
 Alpha2 Fr= 1--      0.0003                 0.0304                 0.0002
 Beta2  Fr= 1--      0.0876                 0.0882                 0.0572
 AlphaG Fr= 1--      0.0006                -0.0055                 0.0058
 Gamma2 Fr= 1--     -0.5157                 0.2020                -0.0564
 Delta2 Fr= 1--     -0.1932                 0.0175                 0.1319
 Raman1 Fr= 1--       2.512                  7.946                  1.644
 ROA1   Fr= 1--     -55.691                 19.950                 -1.192
 CID1   Fr= 1--     -22.171                  2.511                 -0.725
 Raman2 Fr= 1--       1.051                  1.058                  0.686
 ROA2   Fr= 1--     -10.831                  4.707                 -2.408
 CID2   Fr= 1--     -10.309                  4.449                 -3.510
 Raman3 Fr= 1--       2.101                  2.116                  1.372
 ROA3   Fr= 1--     -55.691                 19.950                 -1.192
 CID3   Fr= 1--     -26.502                  9.427                 -0.869
 RC180  Fr= 1--       0.673                 -0.467                  0.669
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.11   0.07  -0.19     0.14   0.08  -0.11     0.00   0.02   0.01
     2  16    -0.01  -0.12   0.09     0.32  -0.05   0.05     0.01  -0.00  -0.01
     3   6    -0.05   0.19  -0.17    -0.06  -0.00   0.02    -0.01   0.00  -0.01
     4   7    -0.10   0.18  -0.09    -0.24   0.03  -0.02    -0.02   0.02  -0.03
     5   6     0.05   0.03  -0.01    -0.12  -0.02   0.05    -0.02  -0.02  -0.00
     6   8     0.22  -0.06   0.11    -0.23   0.03  -0.01    -0.04  -0.01  -0.01
     7   8     0.04  -0.09   0.11    -0.14   0.02  -0.01     0.03  -0.02   0.03
     8   1    -0.09   0.25  -0.19    -0.16   0.03  -0.01     0.00   0.02  -0.00
     9   1    -0.20  -0.02  -0.18     0.19   0.02  -0.09     0.01   0.06  -0.00
    10   1    -0.22   0.10  -0.31     0.17   0.07  -0.12    -0.00   0.02   0.06
    11   1    -0.08   0.00   0.01    -0.12  -0.00   0.02    -0.02   0.04  -0.19
    12   1    -0.14   0.20   0.02    -0.27   0.20  -0.11    -0.20  -0.06   0.64
    13   1    -0.04   0.22  -0.09    -0.42  -0.03  -0.01     0.65   0.01  -0.21
    14   1    -0.24  -0.44   0.11     0.08  -0.50   0.03    -0.01   0.14   0.05
                      7                      8                      9
                      A                      A                      A
 Frequencies --    340.4982               403.7004               544.9987
 Red. masses --      4.0520                 2.9707                 4.5885
 Frc consts  --      0.2768                 0.2853                 0.8030
 IR Inten    --     14.1065                 2.8112                 3.5215
 RamAct Fr= 1--      0.8907                 0.8142                 1.9555
  Dep-P Fr= 1--      0.2750                 0.2151                 0.4357
  Dep-U Fr= 1--      0.4313                 0.3540                 0.6070
 Alpha2 Fr= 1--      0.0098                 0.0106                 0.0127
 Beta2  Fr= 1--      0.0640                 0.0480                 0.1978
 AlphaG Fr= 1--      0.0032                -0.0048                -0.0034
 Gamma2 Fr= 1--      0.1205                -0.2382                 0.5223
 Delta2 Fr= 1--      0.1268                -0.0121                 0.2777
 Raman1 Fr= 1--       3.563                  3.257                  7.822
 ROA1   Fr= 1--      15.629                -23.254                 59.025
 CID1   Fr= 1--       4.386                 -7.141                  7.546
 Raman2 Fr= 1--       0.768                  0.576                  2.374
 ROA2   Fr= 1--       1.878                 -5.619                 10.314
 CID2   Fr= 1--       2.444                 -9.749                  4.345
 Raman3 Fr= 1--       1.537                  1.153                  4.748
 ROA3   Fr= 1--      15.629                -23.254                 59.025
 CID3   Fr= 1--      10.170                -20.172                 12.433
 RC180  Fr= 1--      -0.137                 -0.292                  0.214
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.06   0.02    -0.05   0.18  -0.03     0.06  -0.06   0.05
     2  16    -0.03  -0.01   0.00     0.03   0.01   0.00    -0.04  -0.01   0.00
     3   6     0.03  -0.04  -0.08    -0.04   0.02  -0.15     0.15   0.15   0.09
     4   7    -0.22  -0.03   0.16     0.21  -0.04   0.10     0.08   0.27  -0.05
     5   6     0.05  -0.06  -0.09    -0.06  -0.04  -0.07     0.03  -0.11  -0.07
     6   8    -0.08  -0.05   0.05    -0.11  -0.07   0.08    -0.25  -0.06   0.09
     7   8     0.29   0.10  -0.09    -0.03  -0.07  -0.01     0.05  -0.15  -0.07
     8   1     0.17   0.11  -0.10    -0.03   0.07  -0.17     0.33   0.19   0.11
     9   1    -0.07   0.19  -0.03    -0.09   0.53  -0.13     0.07  -0.43   0.15
    10   1    -0.03   0.04   0.15    -0.04   0.14   0.31    -0.02  -0.01  -0.33
    11   1     0.53  -0.02  -0.20    -0.02  -0.10   0.13    -0.07  -0.09  -0.02
    12   1    -0.26   0.12   0.15     0.32  -0.28  -0.04     0.12   0.33  -0.23
    13   1    -0.39   0.08   0.27     0.10   0.24   0.30    -0.02   0.08  -0.14
    14   1    -0.01  -0.00  -0.00    -0.09  -0.13   0.02     0.16   0.09  -0.07
                     10                     11                     12
                      A                      A                      A
 Frequencies --    650.8579               670.1143               790.3789
 Red. masses --      4.5565                 5.7286                 6.7141
 Frc consts  --      1.1372                 1.5156                 2.4712
 IR Inten    --      7.0144                10.1681                 3.8062
 RamAct Fr= 1--      1.0868                19.6111                 3.4547
  Dep-P Fr= 1--      0.6178                 0.1493                 0.6598
  Dep-U Fr= 1--      0.7637                 0.2598                 0.7951
 Alpha2 Fr= 1--      0.0026                 0.3037                 0.0056
 Beta2  Fr= 1--      0.1383                 0.8492                 0.4578
 AlphaG Fr= 1--      0.0023                 0.1112                -0.0030
 Gamma2 Fr= 1--     -0.3421                 0.3820                -1.7529
 Delta2 Fr= 1--      0.2969                 0.2048                 0.0651
 Raman1 Fr= 1--       4.347                 78.445                 13.819
 ROA1   Fr= 1--     -23.342                 43.225               -166.198
 CID1   Fr= 1--      -5.369                  0.551                -12.027
 Raman2 Fr= 1--       1.660                 10.191                  5.493
 ROA2   Fr= 1--     -10.586                  7.530                -42.591
 CID2   Fr= 1--      -6.377                  0.739                 -7.753
 Raman3 Fr= 1--       3.320                 20.382                 10.987
 ROA3   Fr= 1--     -23.342                 43.225               -166.198
 CID3   Fr= 1--      -7.030                  2.121                -15.127
 RC180  Fr= 1--       0.527                 -0.480                  0.590
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.02   0.11  -0.09     0.29   0.15  -0.22     0.40   0.02  -0.04
     2  16    -0.01  -0.01   0.01    -0.15  -0.04   0.04    -0.10  -0.03   0.04
     3   6    -0.17   0.04   0.18     0.15  -0.04  -0.04     0.07  -0.02  -0.04
     4   7     0.09   0.10  -0.02    -0.02  -0.08   0.00     0.03   0.04  -0.01
     5   6    -0.06  -0.20   0.24     0.22  -0.06   0.24    -0.32   0.04  -0.22
     6   8     0.01  -0.16  -0.17    -0.08   0.14  -0.01     0.07  -0.20  -0.03
     7   8     0.10   0.13  -0.05    -0.07  -0.07  -0.08    -0.08   0.18   0.18
     8   1    -0.44   0.02   0.15    -0.16   0.01  -0.10     0.23   0.07  -0.04
     9   1     0.10  -0.02  -0.03     0.22   0.36  -0.28     0.44   0.01  -0.03
    10   1    -0.03   0.12  -0.16     0.19   0.13   0.06     0.43   0.01   0.04
    11   1     0.42  -0.06  -0.17    -0.20  -0.01   0.12     0.23   0.01  -0.09
    12   1     0.22  -0.12  -0.23    -0.14   0.10   0.20    -0.02   0.17   0.03
    13   1     0.11  -0.00  -0.09    -0.03  -0.03   0.04    -0.09   0.08   0.05
    14   1    -0.27  -0.10   0.11    -0.36  -0.06   0.14     0.07   0.01  -0.03
                     13                     14                     15
                      A                      A                      A
 Frequencies --    837.5774               849.7993               879.0396
 Red. masses --      1.8665                 1.5462                 1.1834
 Frc consts  --      0.7715                 0.6579                 0.5388
 IR Inten    --      9.9611                38.3068                67.6491
 RamAct Fr= 1--     12.8795                 1.7020                 1.6555
  Dep-P Fr= 1--      0.0970                 0.7301                 0.5188
  Dep-U Fr= 1--      0.1768                 0.8440                 0.6831
 Alpha2 Fr= 1--      0.2272                 0.0006                 0.0075
 Beta2  Fr= 1--      0.3796                 0.2394                 0.1885
 AlphaG Fr= 1--     -0.1044                 0.0061                 0.0479
 Gamma2 Fr= 1--     -0.4535                 0.4352                 0.1324
 Delta2 Fr= 1--      0.4697                -0.4543                 0.1905
 Raman1 Fr= 1--      51.518                  6.808                  6.622
 ROA1   Fr= 1--     -28.510                 27.243                 18.807
 CID1   Fr= 1--      -0.553                  4.002                  2.840
 Raman2 Fr= 1--       4.555                  2.873                  2.262
 ROA2   Fr= 1--     -14.642                 14.079                  1.654
 CID2   Fr= 1--      -3.215                  4.900                  0.731
 Raman3 Fr= 1--       9.110                  5.746                  4.524
 ROA3   Fr= 1--     -28.510                 27.243                 18.807
 CID3   Fr= 1--      -3.130                  4.741                  4.157
 RC180  Fr= 1--      -0.646                  0.688                  0.366
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.01  -0.09   0.04     0.04  -0.13  -0.03     0.03  -0.05  -0.00
     2  16     0.00  -0.00   0.02    -0.00   0.01   0.01    -0.00   0.00   0.00
     3   6     0.05   0.01  -0.15    -0.04  -0.05  -0.02    -0.05  -0.01   0.01
     4   7     0.01   0.06  -0.02    -0.03   0.12   0.07    -0.03   0.05  -0.02
     5   6     0.01  -0.07   0.14     0.01   0.01  -0.01     0.00   0.02  -0.03
     6   8    -0.01  -0.03  -0.05     0.00   0.02  -0.00     0.01   0.01   0.02
     7   8    -0.05   0.06   0.01     0.02  -0.02   0.01     0.00  -0.00  -0.05
     8   1    -0.11   0.06  -0.18    -0.15   0.12  -0.08    -0.10  -0.00   0.00
     9   1    -0.19   0.12  -0.05     0.13   0.38  -0.16     0.12   0.10  -0.03
    10   1    -0.07  -0.10   0.19    -0.01  -0.18   0.48    -0.00  -0.07   0.18
    11   1     0.11  -0.05   0.08    -0.21   0.17  -0.35     0.34  -0.33   0.80
    12   1    -0.08   0.15   0.17     0.17  -0.10  -0.36    -0.01  -0.07   0.05
    13   1    -0.11   0.27   0.15     0.17  -0.17  -0.19     0.18   0.00  -0.10
    14   1     0.69   0.19  -0.26    -0.05  -0.05   0.02    -0.07  -0.02   0.03
                     16                     17                     18
                      A                      A                      A
 Frequencies --    898.6714               960.1106              1003.2804
 Red. masses --      1.4791                 1.7972                 1.7796
 Frc consts  --      0.7038                 0.9761                 1.0554
 IR Inten    --     23.2580                94.1396                25.4276
 RamAct Fr= 1--      5.2637                 2.3158                 3.4128
  Dep-P Fr= 1--      0.4226                 0.4027                 0.4345
  Dep-U Fr= 1--      0.5941                 0.5742                 0.6058
 Alpha2 Fr= 1--      0.0359                 0.0170                 0.0222
 Beta2  Fr= 1--      0.5212                 0.2216                 0.3446
 AlphaG Fr= 1--     -0.0268                -0.0279                 0.0126
 Gamma2 Fr= 1--      0.9882                -0.2406                 0.0117
 Delta2 Fr= 1--     -0.3329                -0.0282                -0.2275
 Raman1 Fr= 1--      21.055                  9.263                 13.651
 ROA1   Fr= 1--      84.219                -23.997                 -6.162
 CID1   Fr= 1--       4.000                 -2.591                 -0.451
 Raman2 Fr= 1--       6.255                  2.659                  4.135
 ROA2   Fr= 1--      26.381                 -5.547                  2.100
 CID2   Fr= 1--       4.218                 -2.086                  0.508
 Raman3 Fr= 1--      12.509                  5.319                  8.269
 ROA3   Fr= 1--      84.219                -23.997                 -6.162
 CID3   Fr= 1--       6.733                 -4.512                 -0.745
 RC180  Fr= 1--       0.188                  0.148                  0.212
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.08   0.08   0.02    -0.08   0.06  -0.03    -0.04  -0.00  -0.14
     2  16    -0.02  -0.02   0.03     0.01   0.00  -0.01    -0.01   0.00   0.03
     3   6    -0.12   0.01  -0.02     0.16  -0.03  -0.03     0.03   0.08   0.14
     4   7    -0.04  -0.01   0.03    -0.06   0.01   0.08     0.03  -0.09  -0.02
     5   6     0.02   0.03  -0.02     0.01  -0.05   0.02    -0.04   0.03  -0.05
     6   8     0.01   0.03   0.01    -0.01  -0.04  -0.02    -0.00  -0.01   0.01
     7   8     0.03  -0.03  -0.03    -0.06   0.07   0.04     0.02  -0.02  -0.01
     8   1    -0.15   0.00  -0.03     0.34   0.11  -0.04    -0.08   0.21   0.09
     9   1    -0.08  -0.21   0.07    -0.25  -0.02  -0.04     0.14   0.32  -0.20
    10   1     0.19   0.09  -0.25    -0.04   0.07  -0.15    -0.40   0.03   0.14
    11   1    -0.06   0.02   0.00     0.06  -0.04   0.24     0.04  -0.03  -0.00
    12   1     0.16  -0.41  -0.24     0.13  -0.14  -0.34    -0.09   0.22   0.06
    13   1     0.23  -0.06  -0.08     0.35  -0.48  -0.37    -0.10  -0.34  -0.12
    14   1     0.62   0.12  -0.25     0.01  -0.00  -0.01     0.53   0.13  -0.20
                     19                     20                     21
                      A                      A                      A
 Frequencies --   1102.9822              1154.7053              1210.1755
 Red. masses --      1.9903                 1.3200                 2.8385
 Frc consts  --      1.4266                 1.0370                 2.4493
 IR Inten    --     14.9703                 4.2058                22.1170
 RamAct Fr= 1--      2.1750                 2.1134                 6.3937
  Dep-P Fr= 1--      0.6532                 0.4279                 0.6045
  Dep-U Fr= 1--      0.7902                 0.5993                 0.7535
 Alpha2 Fr= 1--      0.0038                 0.0141                 0.0172
 Beta2  Fr= 1--      0.2864                 0.2111                 0.8029
 AlphaG Fr= 1--      0.0213                 0.0169                -0.0340
 Gamma2 Fr= 1--      0.5513                -0.0695                 0.2107
 Delta2 Fr= 1--      0.7650                -0.2371                 0.0207
 Raman1 Fr= 1--       8.700                  8.454                 25.575
 ROA1   Fr= 1--      77.403                -14.262                 20.892
 CID1   Fr= 1--       8.897                 -1.687                  0.817
 Raman2 Fr= 1--       3.437                  2.533                  9.635
 ROA2   Fr= 1--       7.111                  0.229                  4.892
 CID2   Fr= 1--       2.069                  0.090                  0.508
 Raman3 Fr= 1--       6.875                  5.066                 19.270
 ROA3   Fr= 1--      77.403                -14.262                 20.892
 CID3   Fr= 1--      11.259                 -2.815                  1.084
 RC180  Fr= 1--       0.580                  0.199                  0.507
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6     0.05  -0.07   0.06     0.03  -0.03   0.07    -0.02   0.00  -0.05
     2  16     0.00   0.01   0.00     0.00  -0.00  -0.01     0.00  -0.01   0.00
     3   6    -0.02   0.21  -0.05    -0.02   0.12  -0.01    -0.08  -0.03   0.11
     4   7    -0.06  -0.11  -0.03     0.02  -0.07  -0.01     0.01   0.02  -0.03
     5   6     0.07  -0.05   0.01    -0.01  -0.00   0.01     0.25  -0.09  -0.16
     6   8    -0.03  -0.03  -0.02    -0.01  -0.01  -0.00    -0.05  -0.08  -0.01
     7   8    -0.02   0.05   0.02     0.01  -0.00  -0.01    -0.03   0.13   0.07
     8   1     0.24   0.20  -0.01    -0.28   0.54  -0.17     0.01  -0.02   0.12
     9   1     0.52  -0.02   0.11    -0.41  -0.01   0.01    -0.30   0.12  -0.12
    10   1    -0.46   0.00   0.05     0.44  -0.09   0.09     0.32  -0.06   0.10
    11   1    -0.09   0.08   0.02     0.03  -0.02   0.02    -0.51   0.35   0.35
    12   1     0.08  -0.48  -0.13    -0.06   0.19   0.00    -0.05  -0.03   0.16
    13   1     0.10   0.10   0.06    -0.05  -0.33  -0.14    -0.10   0.16   0.10
    14   1    -0.14  -0.06   0.05    -0.16  -0.04   0.06     0.10   0.03  -0.04
                     22                     23                     24
                      A                      A                      A
 Frequencies --   1271.3920              1295.8678              1337.0727
 Red. masses --      1.2199                 1.2816                 1.5192
 Frc consts  --      1.1618                 1.2680                 1.6002
 IR Inten    --     18.6911                 5.1753                 5.2111
 RamAct Fr= 1--      1.4102                 5.1960                 3.9854
  Dep-P Fr= 1--      0.3360                 0.3626                 0.2981
  Dep-U Fr= 1--      0.5030                 0.5322                 0.4593
 Alpha2 Fr= 1--      0.0129                 0.0438                 0.0411
 Beta2  Fr= 1--      0.1182                 0.4609                 0.3051
 AlphaG Fr= 1--     -0.0068                 0.0906                 0.0189
 Gamma2 Fr= 1--      0.1140                -2.7327                -1.3483
 Delta2 Fr= 1--      0.0739                -0.0864                -0.3153
 Raman1 Fr= 1--       5.641                 20.784                 15.942
 ROA1   Fr= 1--      13.305               -265.105               -139.522
 CID1   Fr= 1--       2.359                -12.755                 -8.752
 Raman2 Fr= 1--       1.419                  5.531                  3.661
 ROA2   Fr= 1--       2.144                -64.894                -29.836
 CID2   Fr= 1--       1.511                -11.733                 -8.150
 Raman3 Fr= 1--       2.838                 11.062                  7.322
 ROA3   Fr= 1--      13.305               -265.105               -139.522
 CID3   Fr= 1--       4.689                -23.965                -19.056
 RC180  Fr= 1--       0.006                  0.064                 -0.081
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.10   0.01  -0.04    -0.01   0.03   0.05     0.09   0.01   0.01
     2  16    -0.01  -0.01   0.01    -0.00   0.00   0.00     0.00   0.00  -0.00
     3   6    -0.06   0.02  -0.03    -0.03  -0.03  -0.09    -0.16  -0.09  -0.03
     4   7     0.02  -0.00   0.00     0.04   0.01   0.06     0.05   0.01   0.01
     5   6    -0.00  -0.01   0.04     0.05  -0.01  -0.03     0.02  -0.01   0.03
     6   8     0.01   0.02  -0.00    -0.01  -0.02  -0.00     0.01   0.02  -0.00
     7   8     0.00  -0.00  -0.01    -0.00   0.02   0.01    -0.00  -0.00  -0.01
     8   1     0.52   0.09   0.05    -0.44  -0.14  -0.14     0.63   0.35  -0.01
     9   1     0.51  -0.01   0.04     0.48  -0.18   0.17    -0.26  -0.05  -0.02
    10   1     0.61  -0.11   0.11    -0.21   0.07  -0.11    -0.49   0.09  -0.04
    11   1     0.00  -0.01   0.01    -0.15   0.09   0.11    -0.02   0.01   0.04
    12   1    -0.03   0.12   0.04    -0.08   0.43   0.05    -0.05   0.24   0.08
    13   1    -0.04  -0.11  -0.04    -0.01  -0.37  -0.16    -0.08  -0.18  -0.07
    14   1     0.11   0.02  -0.04     0.00   0.01   0.00    -0.02   0.01   0.01
                     25                     26                     27
                      A                      A                      A
 Frequencies --   1375.7338              1414.5585              1482.8228
 Red. masses --      1.3694                 1.5513                 1.0899
 Frc consts  --      1.5270                 1.8289                 1.4119
 IR Inten    --     31.2046               403.9219                 6.6430
 RamAct Fr= 1--      1.6548                 3.3133                 5.3696
  Dep-P Fr= 1--      0.6465                 0.1841                 0.6371
  Dep-U Fr= 1--      0.7853                 0.3110                 0.7783
 Alpha2 Fr= 1--      0.0031                 0.0469                 0.0110
 Beta2  Fr= 1--      0.2166                 0.1717                 0.6965
 AlphaG Fr= 1--     -0.0280                 0.0100                -0.0157
 Gamma2 Fr= 1--      0.3166                -0.2065                 0.5150
 Delta2 Fr= 1--     -0.4043                -0.1968                -0.3931
 Raman1 Fr= 1--       6.619                 13.253                 21.479
 ROA1   Fr= 1--      17.458                -26.118                 36.863
 CID1   Fr= 1--       2.637                 -1.971                  1.716
 Raman2 Fr= 1--       2.599                  2.061                  8.358
 ROA2   Fr= 1--      10.833                 -3.380                 15.506
 CID2   Fr= 1--       4.168                 -1.640                  1.855
 Raman3 Fr= 1--       5.198                  4.121                 16.717
 ROA3   Fr= 1--      17.458                -26.118                 36.863
 CID3   Fr= 1--       3.359                 -6.337                  2.205
 RC180  Fr= 1--       0.571                 -0.378                  0.557
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.05   0.04   0.01     0.01  -0.00  -0.01     0.00   0.05  -0.07
     2  16    -0.00   0.00   0.00     0.00  -0.00   0.00     0.00   0.00  -0.00
     3   6     0.04  -0.14   0.04    -0.05   0.03   0.00     0.01   0.01  -0.00
     4   7    -0.01   0.01  -0.05     0.01   0.01   0.01    -0.00  -0.00   0.00
     5   6     0.03  -0.01  -0.03     0.12  -0.05  -0.07    -0.00   0.00   0.00
     6   8     0.00   0.02   0.01    -0.01   0.05   0.02     0.00  -0.00  -0.00
     7   8    -0.03   0.00   0.02    -0.11   0.01   0.05     0.00  -0.00  -0.00
     8   1    -0.20   0.79  -0.24    -0.03  -0.19   0.06    -0.01  -0.04   0.00
     9   1     0.31  -0.12   0.10    -0.03   0.00  -0.01    -0.10  -0.67   0.14
    10   1    -0.04   0.04  -0.05     0.02  -0.01   0.03    -0.09  -0.03   0.71
    11   1     0.12  -0.07  -0.09     0.69  -0.43  -0.49    -0.02   0.01   0.00
    12   1     0.03  -0.17  -0.00     0.01   0.03   0.00     0.01  -0.03  -0.01
    13   1    -0.02   0.23   0.10    -0.02  -0.12  -0.06    -0.01  -0.00   0.00
    14   1     0.02   0.01  -0.01     0.01  -0.00  -0.01     0.01  -0.00  -0.01
                     28                     29                     30
                      A                      A                      A
 Frequencies --   1664.5146              1841.6237              2684.8470
 Red. masses --      1.0873                 9.6630                 1.0387
 Frc consts  --      1.7749                19.3092                 4.4116
 IR Inten    --     38.7097               332.0430                 0.5865
 RamAct Fr= 1--      4.8193                13.9666               160.2204
  Dep-P Fr= 1--      0.7270                 0.3057                 0.2339
  Dep-U Fr= 1--      0.8419                 0.4682                 0.3791
 Alpha2 Fr= 1--      0.0019                 0.1408                 1.9858
 Beta2  Fr= 1--      0.6762                 1.0899                10.1225
 AlphaG Fr= 1--     -0.0127                 0.0017                -0.2149
 Gamma2 Fr= 1--     -0.0695                 0.1483                -0.7011
 Delta2 Fr= 1--     -0.3256                 0.3802                -1.0363
 Raman1 Fr= 1--      19.277                 55.867                640.882
 ROA1   Fr= 1--     -17.088                 26.403               -100.464
 CID1   Fr= 1--      -0.886                  0.473                 -0.157
 Raman2 Fr= 1--       8.115                 13.079                121.470
 ROA2   Fr= 1--       0.938                  0.517                 -8.535
 CID2   Fr= 1--       0.116                  0.040                 -0.070
 Raman3 Fr= 1--      16.230                 26.158                242.940
 ROA3   Fr= 1--     -17.088                 26.403               -100.464
 CID3   Fr= 1--      -1.053                  1.009                 -0.414
 RC180  Fr= 1--       0.684                 -0.064                 -0.242
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00  -0.00    -0.01   0.01  -0.01     0.00   0.00   0.00
     2  16     0.00   0.00   0.00     0.00  -0.00   0.00    -0.01   0.01  -0.03
     3   6    -0.02   0.00   0.01    -0.02  -0.03  -0.00    -0.00  -0.00   0.00
     4   7    -0.02  -0.07   0.01    -0.00  -0.01  -0.00    -0.00  -0.00   0.00
     5   6     0.01  -0.01  -0.00     0.26   0.65   0.17     0.00   0.00   0.00
     6   8    -0.00   0.00   0.00    -0.16  -0.40  -0.10    -0.00  -0.00  -0.00
     7   8    -0.00   0.00   0.00    -0.05  -0.05  -0.00    -0.00  -0.00   0.00
     8   1     0.02   0.03   0.02     0.12   0.09   0.02     0.00  -0.00  -0.00
     9   1    -0.01  -0.01  -0.00     0.01  -0.01  -0.00     0.00  -0.00  -0.01
    10   1     0.01  -0.00   0.02     0.05   0.01   0.02     0.00   0.00  -0.00
    11   1     0.03  -0.02  -0.00     0.40  -0.18  -0.25     0.00   0.00  -0.00
    12   1    -0.05   0.57  -0.44     0.01  -0.01  -0.03     0.00   0.00  -0.00
    13   1     0.53   0.42   0.13     0.00   0.02   0.01     0.00   0.00  -0.00
    14   1     0.00   0.00  -0.00     0.02   0.00  -0.01     0.42  -0.25   0.87
                     31                     32                     33
                      A                      A                      A
 Frequencies --   3032.7371              3071.9768              3139.3509
 Red. masses --      1.0838                 1.0610                 1.1050
 Frc consts  --      5.8732                 5.8994                 6.4163
 IR Inten    --     10.9753                 9.2632                 0.9793
 RamAct Fr= 1--     90.4863                59.3829                38.3793
  Dep-P Fr= 1--      0.1649                 0.0428                 0.5287
  Dep-U Fr= 1--      0.2831                 0.0821                 0.6917
 Alpha2 Fr= 1--      1.3468                 1.1933                 0.1646
 Beta2  Fr= 1--      4.2687                 0.8123                 4.4243
 AlphaG Fr= 1--     -0.4093                 0.2886                -0.1216
 Gamma2 Fr= 1--      3.9520                -0.2936                 0.4573
 Delta2 Fr= 1--      3.3304                -1.1819                 0.2106
 Raman1 Fr= 1--     361.945                237.532                153.517
 ROA1   Fr= 1--     485.961                -66.007                 50.640
 CID1   Fr= 1--       1.343                 -0.278                  0.330
 Raman2 Fr= 1--      51.225                  9.748                 53.092
 ROA2   Fr= 1--      68.204                  2.408                  9.291
 CID2   Fr= 1--       1.331                  0.247                  0.175
 Raman3 Fr= 1--     102.450                 19.495                106.184
 ROA3   Fr= 1--     485.961                -66.007                 50.640
 CID3   Fr= 1--       4.743                 -3.386                  0.477
 RC180  Fr= 1--      -0.434                 -0.836                  0.383
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00   0.00   0.01     0.01   0.02  -0.06    -0.00  -0.08  -0.04
     2  16    -0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00   0.00  -0.00
     3   6     0.01  -0.02  -0.08     0.00  -0.00  -0.01     0.00  -0.00  -0.01
     4   7     0.00  -0.00   0.00     0.00  -0.00   0.00    -0.00   0.00   0.00
     5   6    -0.00  -0.00  -0.00     0.00   0.00  -0.00    -0.00  -0.00  -0.00
     6   8     0.00   0.00   0.00    -0.00  -0.00   0.00    -0.00   0.00   0.00
     7   8    -0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00   0.00   0.00
     8   1    -0.15   0.24   0.94    -0.02   0.04   0.15    -0.01   0.01   0.06
     9   1     0.02  -0.05  -0.16    -0.10   0.24   0.82    -0.06   0.11   0.44
    10   1    -0.00   0.02   0.00    -0.06  -0.46  -0.07     0.13   0.87   0.09
    11   1     0.00   0.01   0.00    -0.00   0.00  -0.00     0.00   0.00   0.00
    12   1     0.00  -0.00   0.00    -0.00   0.00  -0.00     0.00   0.00  -0.00
    13   1    -0.01   0.00  -0.01    -0.00   0.00  -0.00    -0.00   0.00  -0.00
    14   1    -0.00  -0.00   0.00     0.01  -0.00   0.01     0.00  -0.00   0.00
                     34                     35                     36
                      A                      A                      A
 Frequencies --   3427.3898              3489.9952              3566.4034
 Red. masses --      1.0641                 1.0516                 1.0922
 Frc consts  --      7.3645                 7.5466                 8.1845
 IR Inten    --    251.3311                 5.3853                23.1422
 RamAct Fr= 1--     77.6748                93.1072                40.6132
  Dep-P Fr= 1--      0.0767                 0.0785                 0.6323
  Dep-U Fr= 1--      0.1424                 0.1457                 0.7748
 Alpha2 Fr= 1--      1.4393                 1.7174                 0.0867
 Beta2  Fr= 1--      1.8441                 2.2603                 5.2443
 AlphaG Fr= 1--      0.4302                 0.3027                -0.1118
 Gamma2 Fr= 1--     -1.4994                14.3564               -13.1910
 Delta2 Fr= 1--     -1.8868                 4.3331                -2.0194
 Raman1 Fr= 1--     310.699                372.429                162.453
 ROA1   Fr= 1--    -204.319               1516.874              -1330.955
 CID1   Fr= 1--      -0.658                  4.073                 -8.193
 Raman2 Fr= 1--      22.129                 27.123                 62.932
 ROA2   Fr= 1--     -20.891                309.889               -300.428
 CID2   Fr= 1--      -0.944                 11.425                 -4.774
 Raman3 Fr= 1--      44.257                 54.247                125.863
 ROA3   Fr= 1--    -204.319               1516.874              -1330.955
 CID3   Fr= 1--      -4.617                 27.962                -10.575
 RC180  Fr= 1--      -0.715                 -0.709                  0.550
  Atom  AN      X      Y      Z        X      Y      Z        X      Y      Z
     1   6    -0.00  -0.00   0.00     0.00   0.00  -0.00     0.00   0.00   0.00
     2  16    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00
     3   6    -0.00   0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00  -0.00
     4   7    -0.01  -0.01   0.00    -0.04  -0.04   0.01    -0.05   0.02  -0.06
     5   6     0.00  -0.01  -0.00     0.00   0.00   0.00     0.00   0.00  -0.00
     6   8     0.00   0.00   0.00    -0.00  -0.00  -0.00    -0.00  -0.00  -0.00
     7   8    -0.03  -0.05  -0.01     0.01   0.01   0.00     0.00   0.00   0.00
     8   1    -0.00  -0.01  -0.01     0.00   0.00  -0.01    -0.00   0.00   0.01
     9   1     0.00   0.00  -0.00    -0.00  -0.00  -0.00    -0.00  -0.00   0.00
    10   1     0.00  -0.00   0.00    -0.00   0.00   0.00    -0.00  -0.00   0.00
    11   1     0.51   0.84   0.12    -0.08  -0.13  -0.02    -0.01  -0.01  -0.00
    12   1     0.13   0.03   0.04     0.75   0.21   0.26     0.50   0.15   0.14
    13   1    -0.02   0.04  -0.06    -0.15   0.28  -0.45     0.19  -0.43   0.69
    14   1    -0.00  -0.00  -0.00     0.00  -0.00  -0.00     0.00  -0.00  -0.00

 -------------------
 - Thermochemistry -
 -------------------
 Temperature   298.150 Kelvin.  Pressure   1.00000 Atm.
 Atom     1 has atomic number  6 and mass  12.00000
 Atom     2 has atomic number 16 and mass  31.97207
 Atom     3 has atomic number  6 and mass  12.00000
 Atom     4 has atomic number  7 and mass  14.00307
 Atom     5 has atomic number  6 and mass  12.00000
 Atom     6 has atomic number  8 and mass  15.99491
 Atom     7 has atomic number  8 and mass  15.99491
 Atom     8 has atomic number  1 and mass   1.00783
 Atom     9 has atomic number  1 and mass   1.00783
 Atom    10 has atomic number  1 and mass   1.00783
 Atom    11 has atomic number  1 and mass   1.00783
 Atom    12 has atomic number  1 and mass   1.00783
 Atom    13 has atomic number  1 and mass   1.00783
 Atom    14 has atomic number  1 and mass   1.00783
 Molecular mass:   121.01975 amu.
 Principal axes and moments of inertia in atomic units:
                           1         2         3
     Eigenvalues --   410.161721526.674211784.56527
           X            0.99986  -0.01325   0.01021
           Y            0.01362   0.99923  -0.03687
           Z           -0.00971   0.03700   0.99927
 This molecule is an asymmetric top.
 Rotational symmetry number  1.
 Rotational temperatures (Kelvin)      0.21117     0.05673     0.04854
 Rotational constants (GHZ):           4.40007     1.18214     1.01131
 Zero-point vibrational energy     283779.8 (Joules/Mol)
                                   67.82500 (Kcal/Mol)
 Warning -- explicit consideration of   9 degrees of freedom as
           vibrations may cause significant error
 Vibrational temperatures:     91.72   152.64   186.58   253.42   360.59
          (Kelvin)            467.34   489.90   580.83   784.13   936.44
                              964.15  1137.18  1205.09  1222.67  1264.74
                             1292.99  1381.39  1443.50  1586.95  1661.36
                             1741.17  1829.25  1864.46  1923.75  1979.37
                             2035.23  2133.45  2394.87  2649.69  3862.90
                             4363.43  4419.89  4516.83  4931.25  5021.32
                             5131.26
 
 Zero-point correction=                           0.108086 (Hartree/Particle)
 Thermal correction to Energy=                    0.116257
 Thermal correction to Enthalpy=                  0.117201
 Thermal correction to Gibbs Free Energy=         0.074641
 Sum of electronic and zero-point Energies=           -722.017131
 Sum of electronic and thermal Energies=              -722.008960
 Sum of electronic and thermal Enthalpies=            -722.008015
 Sum of electronic and thermal Free Energies=         -722.050576
 
                     E (Thermal)             CV                S
                      KCal/Mol        Cal/Mol-Kelvin    Cal/Mol-Kelvin
 Total                   72.952             28.254             89.576
 Electronic               0.000              0.000              0.000
 Translational            0.889              2.981             40.287
 Rotational               0.889              2.981             28.504
 Vibrational             71.175             22.293             20.785
 Vibration     1          0.597              1.972              4.338
 Vibration     2          0.605              1.944              3.339
 Vibration     3          0.612              1.924              2.951
 Vibration     4          0.628              1.872              2.369
 Vibration     5          0.663              1.762              1.726
 Vibration     6          0.709              1.626              1.286
 Vibration     7          0.720              1.595              1.210
 Vibration     8          0.769              1.462              0.949
 Vibration     9          0.900              1.151              0.555
                       Q            Log10(Q)             Ln(Q)
 Total Bot       0.465157D-34        -34.332400        -79.053272
 Total V=0       0.241922D+16         15.383676         35.422223
 Vib (Bot)       0.234909D-47        -47.629101       -109.670058
 Vib (Bot)    1  0.323794D+01          0.510269          1.174939
 Vib (Bot)    2  0.193206D+01          0.286022          0.658589
 Vib (Bot)    3  0.157216D+01          0.196496          0.452448
 Vib (Bot)    4  0.114181D+01          0.057593          0.132612
 Vib (Bot)    5  0.778512D+00         -0.108734         -0.250370
 Vib (Bot)    6  0.577052D+00         -0.238785         -0.549823
 Vib (Bot)    7  0.545161D+00         -0.263475         -0.606674
 Vib (Bot)    8  0.440307D+00         -0.356245         -0.820284
 Vib (Bot)    9  0.289330D+00         -0.538606         -1.240186
 Vib (V=0)       0.122173D+03          2.086975          4.805438
 Vib (V=0)    1  0.377632D+01          0.577069          1.328750
 Vib (V=0)    2  0.249571D+01          0.397195          0.914575
 Vib (V=0)    3  0.214975D+01          0.332388          0.765351
 Vib (V=0)    4  0.174648D+01          0.242165          0.557605
 Vib (V=0)    5  0.142525D+01          0.153890          0.354345
 Vib (V=0)    6  0.126354D+01          0.101588          0.233915
 Vib (V=0)    7  0.123973D+01          0.093327          0.214894
 Vib (V=0)    8  0.116624D+01          0.066786          0.153781
 Vib (V=0)    9  0.107768D+01          0.032489          0.074809
 Electronic      0.100000D+01          0.000000          0.000000
 Translational   0.523285D+08          7.718738         17.773052
 Rotational      0.378410D+06          5.577963         12.843733
 
                                                          ROA calculations.
                                                             IR Spectrum
 
     3  3 3          3 3 3           2                             1     1      1 1 1111 1 1 1   1                                   
     5  4 4          1 0 0           6                             8     6      4 4 3322 2 1 1   09 88887   66   5    4 33  2 1 11   
     6  9 2          3 7 3           8                             4     6      8 1 7397 1 5 0   06 97539   75   4    0 42  5 7 306  
     6  0 7          9 2 3           5                             2     5      3 5 6761 0 5 3   30 99080   01   5    4 05  1 6 064  
 
     X  X X          X X X           X                             X     X      X X XXXX X X X   XX XXXXX   XX   X    X XX  X X XXX  
          X                                                        X     X        X X             X  XX                              
          X                                                        X              X               X  X                               
          X                                                        X              X               X                                  
          X                                                        X              X               X                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
          X                                                        X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                   X              X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
                                                                                  X                                                  
 
 ***** Axes restored to original set *****
 -------------------------------------------------------------------
 Center     Atomic                   Forces (Hartrees/Bohr)
 Number     Number              X              Y              Z
 -------------------------------------------------------------------
      1        6           0.000007511   -0.000000448    0.000001023
      2       16          -0.000003275    0.000001154    0.000001829
      3        6          -0.000003591    0.000005826   -0.000003199
      4        7          -0.000002386   -0.000007963    0.000005140
      5        6           0.000007336   -0.000007526   -0.000005413
      6        8          -0.000000364    0.000007272    0.000003100
      7        8          -0.000004865    0.000005814    0.000004709
      8        1           0.000001930   -0.000000444   -0.000001552
      9        1          -0.000000685    0.000000948   -0.000000085
     10        1          -0.000001963    0.000001121   -0.000001041
     11        1          -0.000001339   -0.000004955   -0.000001299
     12        1           0.000000908   -0.000000408   -0.000000227
     13        1           0.000000416   -0.000000855   -0.000001697
     14        1           0.000000366    0.000000463   -0.000001289
 -------------------------------------------------------------------
 Cartesian Forces:  Max     0.000007963 RMS     0.000003640
 End of FrcOut F.D. properties on file   721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.898604D+02  0.915709D+00 -0.659978D+00
      2   0.915709D+00  0.745119D+02  0.224382D+01
      3  -0.659978D+00  0.224382D+01  0.622784D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.251820D+01 -0.432342D+00 -0.915279D+00
      2   0.744561D+01 -0.632370D+01  0.271731D+02
      3   0.744815D+01 -0.157813D+02  0.493324D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.975780D+02 -0.151589D+02  0.152205D+02
      2  -0.567316D+02  0.104212D+02 -0.139636D+02
      3  -0.408464D+02  0.473763D+01 -0.125685D+01
      4  -0.191383D+02  0.150945D+02 -0.165626D+02
      5   0.177377D+02 -0.174179D+02  0.487562D+02
      6  -0.529307D+01 -0.702514D+01  0.242715D+01
 End of FrcOut F.D. properties on file   722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.123739D+02 -0.216884D+01  0.204295D+01 -0.384491D+01  0.215930D+01
      2  -0.216884D+01 -0.370265D+00 -0.508893D+00  0.215930D+01  0.367776D+01
      3   0.204295D+01 -0.508893D+00 -0.128584D+00  0.239024D+00  0.106512D+00
                 6             7             8             9            10 
      1   0.239024D+00  0.366472D+01  0.694429D+00  0.115348D+01  0.139204D+02
      2   0.106512D+00  0.694429D+00  0.132590D+01 -0.865224D+00  0.255517D+01
      3  -0.175694D+01  0.115348D+01 -0.865224D+00 -0.429206D+01 -0.445099D+01
                11            12            13            14            15 
      1   0.255517D+01 -0.445099D+01  0.415524D+01  0.263364D+01  0.612253D+00
      2   0.205925D+01  0.695187D+00  0.263364D+01  0.136366D-01 -0.902242D+00
      3   0.695187D+00 -0.429058D+00  0.612253D+00 -0.902242D+00  0.226284D+01
                16            17            18            19            20 
      1  -0.699022D+01  0.777526D+00  0.789933D+00  0.308315D+01  0.161952D+01
      2   0.777526D+00 -0.178030D+01  0.202903D+01  0.161952D+01 -0.642603D+00
      3   0.789933D+00  0.202903D+01 -0.667075D+01 -0.127311D+01  0.135411D-01
                21            22            23            24            25 
      1  -0.127311D+01  0.440604D+01 -0.367659D+00  0.508339D+00 -0.333315D+01
      2   0.135411D-01 -0.367659D+00 -0.200543D+01  0.459026D+00 -0.182230D+00
      3  -0.942568D+00  0.508339D+00  0.459026D+00  0.182851D+01 -0.121153D+01
                26            27            28            29            30 
      1  -0.182230D+00 -0.121153D+01 -0.502054D+01  0.254908D+00 -0.207907D+00
      2  -0.288821D+00  0.230644D+01  0.254908D+00 -0.136401D+01 -0.116544D-01
      3   0.230644D+01  0.487752D+01 -0.207907D+00 -0.116544D-01  0.935954D+00
                31            32            33            34            35 
      1  -0.111497D+01 -0.411298D+00 -0.722055D+00 -0.358678D+00 -0.518694D+00
      2  -0.411298D+00  0.263067D+01  0.126999D+01 -0.518694D+00  0.306972D+01
      3  -0.722055D+00  0.126999D+01 -0.160611D+01  0.101538D+01 -0.179874D+01
                36            37            38            39            40 
      1   0.101538D+01 -0.240365D+01 -0.522192D+00  0.755979D+00  0.323771D+00
      2  -0.179874D+01 -0.522192D+00  0.141362D+01  0.132049D+01  0.284028D+01
      3   0.215480D+01  0.755979D+00  0.132049D+01  0.205817D+00  0.127543D+01
                41            42            43            44            45 
      1   0.284028D+01  0.127543D+01  0.167071D+01  0.176536D+01  0.354639D+00
      2   0.496879D+01  0.973627D+00  0.176536D+01  0.114574D+01 -0.193807D+00
      3   0.973627D+00  0.329410D+00  0.354639D+00 -0.193807D+00 -0.477058D+00
                46            47            48            49            50 
      1  -0.410964D+01 -0.380012D+01 -0.139058D+01 -0.523768D+01 -0.390444D+01
      2  -0.380012D+01 -0.299056D+01 -0.948308D+00 -0.390444D+01 -0.112781D+02
      3  -0.139058D+01 -0.948308D+00 -0.101820D+01 -0.751781D+00 -0.186160D+01
                51            52            53            54            55 
      1  -0.751781D+00 -0.161771D+01 -0.846001D+00 -0.187081D+01 -0.654077D+01
      2  -0.186160D+01 -0.846001D+00 -0.141922D+01 -0.290159D+01  0.115225D+01
      3  -0.256341D+01 -0.187081D+01 -0.290159D+01 -0.223895D+01  0.221743D+01
                56            57            58            59            60 
      1   0.115225D+01  0.221743D+01 -0.167521D+01 -0.361388D+01  0.427131D+00
      2  -0.268870D+01 -0.486558D+00 -0.361388D+01 -0.473582D+00  0.492052D+00
      3  -0.486558D+00 -0.137299D+01  0.427131D+00  0.492052D+00  0.698620D-01
                61            62            63            64            65 
      1   0.163494D+01 -0.840351D+00 -0.171933D+01  0.596289D+00 -0.668359D+00
      2  -0.840351D+00  0.106854D+00  0.114934D+01 -0.668359D+00  0.325632D+00
      3  -0.171933D+01  0.114934D+01  0.254812D+01 -0.802220D+00 -0.249521D-02
                66            67            68            69            70 
      1  -0.802220D+00 -0.122714D+01  0.332881D+00 -0.247586D-01 -0.141171D+01
      2  -0.249521D-02  0.332881D+00 -0.900498D+00 -0.136515D+01  0.799213D-01
      3   0.842136D+00 -0.247586D-01 -0.136515D+01 -0.155089D+01  0.140348D+00
                71            72            73            74            75 
      1   0.799213D-01  0.140348D+00  0.361497D+00  0.343938D+00  0.713853D+00
      2  -0.189452D+01 -0.145718D+01  0.343938D+00  0.117920D-01  0.110451D+00
      3  -0.145718D+01 -0.720089D+01  0.713853D+00  0.110451D+00 -0.773297D+00
                76            77            78            79            80 
      1   0.151660D+01 -0.521261D+00 -0.841553D-01  0.244663D+01 -0.784115D-01
      2  -0.521261D+00  0.706919D-01  0.797245D+00 -0.784115D-01  0.888205D+00
      3  -0.841553D-01  0.797245D+00  0.133026D+01 -0.134090D+01 -0.189856D+00
                81            82            83            84            85 
      1  -0.134090D+01 -0.446671D+00 -0.724959D+00 -0.220032D+00 -0.256663D+01
      2  -0.189856D+00 -0.724959D+00 -0.415310D+00  0.242471D+00 -0.162138D+01
      3   0.678467D+01 -0.220032D+00  0.242471D+00 -0.150103D+00  0.219828D+00
                86            87            88            89            90 
      1  -0.162138D+01  0.219828D+00 -0.137165D+01 -0.277988D-01 -0.420781D+00
      2  -0.657778D+01  0.621274D+00 -0.277988D-01 -0.443995D+00 -0.812417D+00
      3   0.621274D+00 -0.821289D+00 -0.420781D+00 -0.812417D+00  0.302917D+00
                91            92            93            94            95 
      1   0.237662D+01  0.173095D+01 -0.854184D+00  0.420990D+01  0.458923D+00
      2   0.173095D+01  0.123639D+01 -0.531962D-01  0.458923D+00  0.417979D+01
      3  -0.854184D+00 -0.531962D-01  0.253292D+00 -0.111169D+01  0.857446D+00
                96            97            98            99           100 
      1  -0.111169D+01  0.799935D-02 -0.274203D+00 -0.394375D+00  0.644517D+01
      2   0.857446D+00 -0.274203D+00  0.796074D+00  0.780532D+00  0.414976D+00
      3   0.141176D+01 -0.394375D+00  0.780532D+00  0.126095D+01  0.105696D+01
               101           102           103           104           105 
      1   0.414976D+00  0.105696D+01  0.112591D+01  0.174673D+01 -0.215978D-01
      2   0.339030D+01 -0.184718D+00  0.174673D+01  0.208376D+01  0.150752D+00
      3  -0.184718D+00  0.728666D+00 -0.215978D-01  0.150752D+00  0.725195D+00
               106           107           108           109           110 
      1   0.200260D+01 -0.806734D-01  0.267138D+00 -0.720602D+00  0.834092D+00
      2  -0.806734D-01  0.785274D+00  0.670262D+00  0.834092D+00 -0.863551D+00
      3   0.267138D+00  0.670262D+00  0.383915D+00 -0.519764D+00  0.399021D+00
               111           112           113           114           115 
      1  -0.519764D+00  0.841029D+00 -0.630824D+00  0.342501D+00 -0.995141D+00
      2   0.399021D+00 -0.630824D+00  0.388127D+01 -0.222074D+01  0.791947D+00
      3  -0.120030D+01  0.342501D+00 -0.222074D+01  0.234937D+01 -0.104789D+01
               116           117           118           119           120 
      1   0.791947D+00 -0.104789D+01  0.483257D+01 -0.102132D+01  0.293162D+01
      2  -0.364636D+01  0.316835D+01 -0.102132D+01  0.898013D+00 -0.585337D+00
      3   0.316835D+01 -0.372162D+01  0.293162D+01 -0.585337D+00  0.304924D+01
               121           122           123           124           125 
      1  -0.911955D+00  0.898997D+00 -0.908474D+00  0.465066D+01 -0.126083D+01
      2   0.898997D+00 -0.271011D+00  0.621815D+00 -0.126083D+01  0.135546D+01
      3  -0.908474D+00  0.621815D+00 -0.200857D+01  0.428470D+01 -0.188514D+01
               126 
      1   0.428470D+01
      2  -0.188514D+01
      3   0.628844D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.108804D+01 -0.530064D+00 -0.352989D+00  0.258646D+01  0.361932D+01
      2   0.522569D+01 -0.976944D+00 -0.410129D+00  0.719908D+00 -0.173225D+01
      3   0.671281D+01  0.432261D+01 -0.385568D+00  0.102733D+02 -0.458364D+01
                 6             7             8             9            10 
      1  -0.444609D+01  0.257358D+01  0.188500D+01 -0.381753D+01 -0.432134D+00
      2  -0.148074D+01 -0.984048D+01 -0.177015D+01 -0.271181D+01 -0.147389D+02
      3  -0.960483D+00 -0.252472D+01 -0.554161D+00 -0.430604D+00 -0.135866D+02
                11            12            13            14            15 
      1   0.912511D+00  0.902143D+00 -0.239425D+00  0.133872D+01 -0.832185D+01
      2   0.133039D+01  0.294247D+01  0.227863D+00 -0.175145D+01  0.617688D+01
      3  -0.882932D+01 -0.539218D-01  0.121416D+02 -0.241749D+01  0.237151D+01
                16            17            18            19            20 
      1   0.503688D-01  0.761716D+01 -0.267851D+01 -0.142050D+01 -0.165855D+00
      2  -0.145589D+02  0.636150D+01 -0.198359D+02  0.571275D+01  0.566461D+00
      3   0.739274D+00  0.523528D+01 -0.608498D+01  0.308281D+01 -0.683740D+01
                21            22            23            24            25 
      1  -0.153425D+00 -0.304669D+01  0.111262D+01  0.842168D+00 -0.832762D+00
      2   0.448821D+01  0.152594D+01 -0.218946D+00  0.120471D+01 -0.519479D+01
      3   0.829852D+00  0.795483D-01 -0.177591D+01  0.248766D+01  0.983165D+00
                26            27            28            29            30 
      1   0.363770D+01 -0.162498D+00  0.154690D+01  0.514445D+00 -0.101722D+01
      2  -0.125448D+01 -0.356104D+01 -0.187946D-01  0.616763D-01  0.327146D+01
      3   0.183767D+01  0.598334D+00 -0.166446D+02 -0.490439D+01 -0.232276D+01
                31            32            33            34            35 
      1   0.168523D+01 -0.581865D+01 -0.168232D+01 -0.218814D+01  0.842888D+01
      2   0.540116D+00 -0.724269D+00 -0.394999D+00 -0.349360D+01  0.267236D+00
      3   0.155760D+01  0.172599D+01 -0.998251D+00 -0.361898D+01  0.153384D+01
                36            37            38            39            40 
      1  -0.587175D+01 -0.521978D+00  0.130776D+01  0.268700D+01  0.209113D+01
      2  -0.116921D+01 -0.922673D+01 -0.545822D+00 -0.493802D+01  0.413735D+01
      3   0.151562D+01 -0.865445D+01  0.291395D+01  0.585230D+00  0.562589D+01
                41            42            43            44            45 
      1  -0.604352D+01  0.557308D+01  0.122068D+00  0.618220D+01  0.629400D+01
      2  -0.105654D+01 -0.424480D+01 -0.158076D+02 -0.149025D+01  0.547165D+01
      3   0.135648D+02 -0.722062D+00 -0.243926D+01 -0.244099D+01  0.632893D+00
                46            47            48            49            50 
      1   0.187442D+00  0.106910D+01 -0.401771D+01  0.308313D+00  0.290742D+01
      2   0.194496D+01  0.870800D+00  0.658381D+01 -0.479341D+01  0.252632D+01
      3  -0.667363D-01 -0.801522D+01 -0.138257D+01  0.503216D+01 -0.219927D+02
                51            52            53            54            55 
      1  -0.967663D+01 -0.188908D+00  0.186933D+01 -0.258500D+01 -0.215478D+01
      2   0.698899D+01  0.283950D+01  0.556855D+01  0.303243D+01  0.206862D+01
      3  -0.266679D+01  0.410518D+00 -0.181080D+01 -0.555125D+01 -0.542533D+01
                56            57            58            59            60 
      1  -0.440642D+01  0.225833D+01 -0.450452D+01 -0.216867D+01 -0.239915D+01
      2   0.294540D+01  0.783993D+01  0.927766D+00  0.708177D+00 -0.185739D+00
      3  -0.152453D+02 -0.220542D+00 -0.118770D+02 -0.602495D+01  0.282966D+01
                61            62            63            64            65 
      1   0.996044D+00  0.288625D+01 -0.181815D+01  0.213840D+00 -0.534466D+00
      2   0.468889D+01 -0.175433D+01 -0.734235D+01  0.130833D+01 -0.303700D+00
      3   0.151116D+01  0.221223D+01  0.217714D+01 -0.101714D+00  0.324975D+00
                66            67            68            69            70 
      1   0.132541D+00  0.280332D+00  0.907713D+00 -0.283822D+00  0.265322D+00
      2  -0.283048D-01 -0.102813D+01  0.899445D+00  0.257679D+00 -0.320256D+01
      3  -0.455491D+00  0.228946D+01 -0.183034D+00 -0.655286D+00  0.107640D+01
                71            72            73            74            75 
      1   0.312371D+01 -0.573533D+00  0.127145D+01 -0.952596D+00 -0.591645D+00
      2   0.503772D+00  0.204570D+01  0.187691D+01  0.291812D+00  0.709579D+00
      3  -0.465128D+00 -0.404737D+00  0.205139D+00 -0.237887D+01 -0.747736D+00
                76            77            78            79            80 
      1  -0.884847D+00  0.668123D+00  0.802399D+00 -0.125220D+01  0.240201D+01
      2  -0.104695D+01  0.942375D+00  0.101172D+01 -0.446300D+01  0.219089D+00
      3  -0.308462D+00 -0.149582D+00 -0.447331D+00 -0.221170D+01 -0.604480D-01
                81            82            83            84            85 
      1   0.488557D+01 -0.104607D+01 -0.577048D+00 -0.731104D+00 -0.133375D+01
      2   0.439461D+01  0.485040D+00  0.631605D+00  0.125736D+01  0.154102D+01
      3   0.184548D+01  0.307724D+01 -0.137453D+01  0.128846D-01  0.508203D+01
                86            87            88            89            90 
      1  -0.331877D+01 -0.204097D+01 -0.943920D+00 -0.247876D+00  0.927303D-01
      2   0.147958D+01 -0.494116D+00 -0.439430D+00 -0.377019D+00 -0.148703D+00
      3   0.517400D+01  0.168835D+00  0.125289D+01  0.702197D+00  0.128379D+01
                91            92            93            94            95 
      1   0.339336D+01  0.376724D+01 -0.154565D+00  0.450844D+01  0.367036D+01
      2  -0.270842D+01 -0.219825D+01 -0.174356D+01 -0.949071D+00 -0.340661D+01
      3   0.872583D+01  0.927538D+01 -0.130910D+01  0.117260D+02  0.138344D+02
                96            97            98            99           100 
      1  -0.184351D+01  0.182320D+00  0.803321D+00 -0.109292D+01 -0.286092D+01
      2  -0.291298D+01 -0.174201D+01 -0.209075D+01 -0.677844D+00 -0.386964D+00
      3  -0.275049D+00 -0.113219D+01  0.372437D+00  0.925574D+00  0.215860D+02
               101           102           103           104           105 
      1  -0.499807D+00 -0.255775D+01 -0.365180D+00 -0.943298D+00 -0.124422D+01
      2   0.278642D+00  0.532313D+00 -0.249942D-01  0.449284D+00  0.110915D+01
      3  -0.263907D+01  0.331085D+01  0.229775D+01  0.184308D+01 -0.439523D+00
               106           107           108           109           110 
      1  -0.511872D+00 -0.375593D+00 -0.999764D+00  0.433888D+00 -0.928484D+00
      2  -0.169437D+01  0.114175D+01  0.197515D+00  0.720541D-01 -0.325229D+00
      3   0.598508D+01 -0.903328D+00 -0.153559D+00 -0.112767D+01  0.684199D+00
               111           112           113           114           115 
      1   0.269098D+01 -0.460028D+00  0.342921D+01 -0.516388D+01  0.167526D+01
      2   0.532747D+00  0.407024D+00  0.412445D+00 -0.686032D+00 -0.143602D+01
      3   0.274431D-01  0.276512D+01  0.414408D+00 -0.229484D+00 -0.224718D+01
               116           117           118           119           120 
      1  -0.425125D+01  0.745783D+01  0.301456D+00  0.102368D+01  0.905415D+00
      2  -0.738989D+00  0.119007D+01  0.805558D+01 -0.150438D+01  0.100987D+02
      3   0.100014D+00 -0.833125D+00  0.175975D+01 -0.455329D+01  0.989190D+00
               121           122           123           124           125 
      1  -0.295610D+00 -0.483053D+00 -0.125181D+01  0.510400D+00  0.329543D+01
      2  -0.218443D+01  0.147244D+01 -0.634973D+01  0.941726D+01 -0.504352D+01
      3  -0.175794D+01  0.102827D+01 -0.793778D+00  0.221555D+01 -0.575882D+01
               126 
      1   0.199175D+01
      2   0.194453D+02
      3   0.447942D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.525452D+02 -0.437566D+01  0.446685D+01 -0.775424D+01  0.140160D+02
      2   0.268674D+02  0.187287D+01 -0.327250D+01  0.201624D+01 -0.141233D+02
      3   0.256778D+02  0.250280D+01 -0.119435D+01  0.573801D+01  0.107282D+00
      4   0.360489D+00 -0.101276D+02 -0.232534D+01  0.111022D+02  0.217279D+01
      5   0.707902D+01 -0.186837D+01 -0.787221D+01  0.252421D+01  0.458504D-01
      6  -0.249052D+01  0.828082D+00 -0.786037D+00  0.113295D+01  0.595474D+00
                 6             7             8             9            10 
      1   0.569407D+01  0.662622D+01  0.470434D+01  0.797097D+01  0.841866D+02
      2  -0.279701D+00 -0.651513D+01 -0.136425D+01  0.289748D+01 -0.393748D+02
      3  -0.541437D+01 -0.111090D+00 -0.334009D+01 -0.108684D+02 -0.448118D+02
      4  -0.738052D+00  0.781957D+00  0.278786D+01 -0.187992D+01  0.413645D+01
      5  -0.282755D+01  0.291236D+01 -0.174764D+00 -0.342981D+01 -0.265255D+02
      6   0.385840D+01 -0.727232D+00  0.225037D+01  0.491822D+00  0.445327D+01
                11            12            13            14            15 
      1   0.111784D+02 -0.238440D+02  0.192268D+02 -0.265697D+01 -0.110798D+01
      2  -0.845117D+01  0.129070D+02 -0.155471D+02  0.188053D+02  0.412769D+00
      3  -0.272726D+01  0.109370D+02 -0.367975D+01 -0.161483D+02  0.695216D+00
      4   0.254870D+02  0.559133D+01  0.286108D+02 -0.527863D+01 -0.434110D+01
      5   0.509505D+01  0.656770D+01  0.443498D+01 -0.369557D+01  0.125282D+02
      6  -0.164295D+00  0.156162D+01 -0.394511D+00  0.406755D+01  0.118785D+02
                16            17            18            19            20 
      1  -0.295298D+02 -0.714076D+00 -0.862833D+01  0.129195D+01 -0.217395D+01
      2   0.189439D+02 -0.171354D+01 -0.396967D+01  0.101523D+01 -0.879520D-03
      3   0.105859D+02  0.242762D+01  0.125980D+02 -0.230717D+01  0.217483D+01
      4   0.803298D+01 -0.843929D+01  0.106196D+02 -0.155073D+01  0.508155D+01
      5   0.111780D+02  0.112652D+02 -0.389111D+02  0.290881D+01  0.155567D+01
      6   0.125539D+01  0.143602D+02  0.940082D+01 -0.719730D+00 -0.157482D+01
                21            22            23            24            25 
      1   0.252439D+00  0.206670D+01  0.407621D+01  0.333721D+01 -0.591933D+01
      2  -0.122081D+01 -0.197237D+01 -0.429306D+01  0.276576D+01  0.213417D+01
      3   0.968370D+00 -0.943244D-01  0.216847D+00 -0.610296D+01  0.378516D+01
      4   0.232003D+01 -0.681817D+01  0.572152D+01  0.112060D+01  0.349378D+01
      5   0.357135D+01  0.103320D+01  0.107263D+01  0.129296D+01 -0.306029D+00
      6   0.367840D+00  0.189432D+01  0.250971D-02 -0.700869D+01  0.962549D+00
                26            27            28            29            30 
      1   0.474479D+01  0.587101D+01  0.463237D+01  0.391700D+01 -0.198218D+01
      2   0.517481D+00  0.913266D+01 -0.485037D+01 -0.613978D+01  0.130246D+01
      3  -0.526227D+01 -0.150037D+02  0.217998D+00  0.222279D+01  0.679719D+00
      4  -0.351921D+01 -0.486697D-01 -0.750582D+01 -0.228815D+01 -0.312026D+00
      5  -0.101169D+01 -0.123400D+01 -0.197334D+01  0.732597D+00  0.490528D+01
      6   0.109106D+01 -0.321390D+01 -0.154560D+01 -0.107209D+01  0.341898D+01
                31            32            33            34            35 
      1  -0.107405D+01 -0.114046D+02 -0.630516D+01  0.345339D+00 -0.881271D+01
      2  -0.136329D+01  0.198219D+02  0.566213D+01  0.239892D+00  0.101588D+02
      3   0.243734D+01 -0.841734D+01  0.643028D+00 -0.585231D+00 -0.134613D+01
      4   0.271354D+01 -0.544879D+01 -0.335084D+01 -0.638470D+00 -0.311869D+01
      5   0.902391D+00 -0.211579D+01  0.465205D+00  0.265522D+01  0.767541D+00
      6  -0.511248D+01  0.911165D+01 -0.191233D+00  0.420121D+01 -0.712771D+01
                36            37            38            39            40 
      1   0.412689D+01 -0.423362D+01  0.940227D+01  0.281179D+00 -0.656822D+01
      2  -0.766051D+01 -0.765919D+00 -0.105223D+02 -0.427184D+01  0.667880D+00
      3   0.353362D+01  0.499954D+01  0.112001D+01  0.399066D+01  0.590034D+01
      4   0.266885D+01 -0.207652D+01 -0.179252D+02 -0.670167D+01 -0.255506D+02
      5  -0.272348D+01 -0.188087D+01 -0.800810D+01 -0.101478D+02 -0.132481D+02
      6   0.123412D+02 -0.111357D+01 -0.337238D+00 -0.309900D+01 -0.113548D+01
                41            42            43            44            45 
      1   0.108767D+01 -0.403234D+00  0.359650D+01 -0.556413D+01 -0.409923D+01
      2  -0.143790D+02  0.594064D+01 -0.422136D+01 -0.130579D+01 -0.176231D+01
      3   0.132913D+02 -0.553740D+01  0.624861D+00  0.686992D+01  0.586154D+01
      4  -0.275459D+02 -0.474821D+01 -0.146291D+02  0.155090D+01 -0.209460D+01
      5  -0.547132D+01 -0.792582D+01 -0.304306D+01 -0.142695D+01  0.526652D+01
      6  -0.524021D+01 -0.924971D+01 -0.143964D+01  0.296301D+01 -0.556187D+01
                46            47            48            49            50 
      1   0.227311D+02  0.904547D+01  0.313184D+01  0.132573D+02 -0.126688D+02
      2  -0.732795D+01  0.214983D+01 -0.233113D+01  0.628174D+00  0.348237D+02
      3  -0.154032D+02 -0.111953D+02 -0.800713D+00 -0.138855D+02 -0.221549D+02
      4   0.251449D+02  0.272845D+02  0.633227D+01  0.325522D+02  0.539922D+02
      5   0.894412D+01  0.672502D+01  0.130937D+02  0.677338D+01  0.104354D+02
      6   0.282277D+01  0.216930D+01  0.564882D+01  0.421933D+01  0.650734D+01
                51            52            53            54            55 
      1  -0.294414D+01  0.340472D+01 -0.134074D+01 -0.197582D+01  0.417009D+02
      2   0.800212D+00 -0.158316D+01  0.160373D+01 -0.764186D+00 -0.250291D+02
      3   0.214393D+01 -0.182157D+01 -0.262992D+00  0.274000D+01 -0.166718D+02
      4   0.895589D+01  0.659560D+01  0.615817D+01  0.139746D+02 -0.173682D+02
      5   0.151998D+02  0.143382D+02  0.139113D+02  0.107362D+02 -0.136230D+02
      6   0.147862D+02  0.628860D+01  0.124005D+02  0.658542D+01  0.246526D+01
                56            57            58            59            60 
      1  -0.511129D+01 -0.687084D+01  0.607623D+01  0.108479D+02 -0.260345D+01
      2   0.369589D-01  0.855050D+01 -0.715026D+01 -0.280738D+01  0.263859D+00
      3   0.507433D+01 -0.167966D+01  0.107404D+01 -0.804050D+01  0.233959D+01
      4   0.202297D+02  0.526123D+01  0.189902D+02 -0.612458D+01 -0.224796D+01
      5   0.457057D+01  0.168478D+02  0.844155D+00 -0.397477D+01 -0.145627D+01
      6  -0.170352D+01 -0.380933D+01 -0.679748D+00  0.157241D+01  0.692045D+01
                61            62            63            64            65 
      1  -0.402604D+01  0.174969D+01  0.283554D+01  0.353851D-01  0.152508D+00
      2   0.470006D+01 -0.139202D+01 -0.107869D+02 -0.351274D+01  0.632083D+00
      3  -0.674013D+00 -0.357671D+00  0.795135D+01  0.347736D+01 -0.784590D+00
      4   0.673289D+01 -0.521614D+01 -0.661578D+01 -0.345685D+00  0.670667D+00
      5   0.160949D+02 -0.617560D+01 -0.167531D+02 -0.857496D+00  0.853580D+00
      6  -0.198313D+01  0.539421D+01  0.348672D+01  0.106081D+01 -0.379303D+00
                66            67            68            69            70 
      1   0.127815D+01  0.185604D+00 -0.413100D+01 -0.348165D+01  0.140357D+01
      2   0.876537D+00  0.926273D+00 -0.413836D+00 -0.198365D+01  0.750976D+00
      3  -0.215469D+01 -0.111188D+01  0.454483D+01  0.546530D+01 -0.215454D+01
      4   0.393156D+00  0.262086D+01 -0.608758D+00 -0.136241D-01  0.953070D+00
      5   0.444442D+01  0.111439D+01 -0.123412D+00 -0.441617D+00  0.422386D+01
      6  -0.166339D+00 -0.584471D+00  0.352168D+01  0.713606D+01 -0.638513D+00
                71            72            73            74            75 
      1  -0.233678D+01 -0.179579D+02  0.405265D+01  0.248922D+00  0.263895D+01
      2  -0.368082D+01 -0.133910D+02 -0.484116D+01  0.219935D-01  0.104120D+01
      3   0.601760D+01  0.313489D+02  0.788513D+00 -0.270915D+00 -0.368015D+01
      4   0.816658D+00  0.178791D+00 -0.482578D+00  0.238188D+01 -0.155780D+00
      5   0.354616D+00  0.462379D+00 -0.223378D+01  0.612404D+00  0.576917D+01
      6   0.505965D+01  0.507562D+01  0.470209D+00 -0.640939D+00  0.404422D+00
                76            77            78            79            80 
      1   0.426833D+01 -0.387875D+01 -0.234049D+01  0.887709D+01  0.954148D+00
      2  -0.126687D+01  0.126676D+01 -0.184560D+01 -0.723718D+00 -0.130782D+01
      3  -0.300146D+01  0.261199D+01  0.418609D+01 -0.815337D+01  0.353677D+00
      4  -0.323768D+00  0.622434D+00  0.882680D+00 -0.172924D+01  0.367709D+00
      5   0.637021D+00  0.449590D+00  0.118581D+01  0.250898D+01 -0.796634D+00
      6  -0.779567D+00  0.368020D+00  0.344403D+01  0.101955D+01  0.360872D+01
                81            82            83            84            85 
      1  -0.215941D+02  0.100024D+01 -0.252534D+01  0.995375D-01 -0.968845D+01
      2  -0.818204D+01  0.219512D+01  0.327687D+01  0.120560D+00  0.905715D+01
      3   0.297761D+02 -0.319535D+01 -0.751530D+00 -0.220098D+00  0.631298D+00
      4   0.612283D+00  0.148363D+01  0.630911D+01  0.343077D+00  0.238312D+01
      5   0.443501D+01 -0.292673D+00 -0.204566D+00  0.196424D+01 -0.636685D+00
      6  -0.433960D+01  0.232069D+00 -0.737844D+00  0.530316D+00 -0.160815D+01
                86            87            88            89            90 
      1  -0.213243D+02  0.303874D+01 -0.253116D+01 -0.261186D+00 -0.431423D+01
      2   0.284746D+02 -0.193962D+01  0.231008D+01  0.105375D+01  0.251553D+01
      3  -0.715036D+01 -0.109912D+01  0.221085D+00 -0.792565D+00  0.179870D+01
      4  -0.418649D+01  0.431110D+00  0.159637D+00 -0.123703D+01 -0.462941D+00
      5  -0.309349D+00 -0.580842D+00  0.629721D+00 -0.806755D+00 -0.283049D+00
      6  -0.520120D+01  0.418561D+01  0.142822D+01  0.435512D+01 -0.697008D+00
                91            92            93            94            95 
      1  -0.130338D+02 -0.581781D+01  0.186354D+01 -0.140971D+02 -0.864715D+01
      2   0.103580D+02  0.284545D+01 -0.287535D+01  0.804607D+01  0.977978D+01
      3   0.267579D+01  0.297236D+01  0.101181D+01  0.605102D+01 -0.113263D+01
      4  -0.201257D+01 -0.296724D+01 -0.122175D+01  0.442231D+01 -0.147818D+02
      5   0.377855D+01 -0.119530D-01 -0.364648D+01  0.480400D+01 -0.282898D+01
      6  -0.178720D+01 -0.191863D+00 -0.519595D+00 -0.286047D+01  0.436102D+01
                96            97            98            99           100 
      1   0.688011D+00  0.150418D+01 -0.202753D+01 -0.271910D+01  0.559656D+01
      2  -0.691753D+00 -0.103775D+01  0.139032D+01  0.810625D+00  0.719856D+00
      3   0.374224D-02 -0.466431D+00  0.637209D+00  0.190847D+01 -0.631641D+01
      4  -0.472770D+01  0.485132D+00 -0.230918D+01 -0.245988D+01  0.117243D+02
      5  -0.587110D+01  0.183582D+01 -0.244090D+01 -0.220214D+01 -0.300698D+00
      6   0.347045D+01 -0.677350D+00  0.359086D+01  0.362481D+01  0.286464D+01
               101           102           103           104           105 
      1  -0.927059D+01  0.200034D+01 -0.420737D+01 -0.227063D+01 -0.314943D+00
      2   0.131094D+02 -0.122756D+00  0.683751D+01  0.634647D+01  0.752879D+00
      3  -0.383877D+01 -0.187758D+01 -0.263015D+01 -0.407585D+01 -0.437936D+00
      4   0.790026D+01  0.153205D+01  0.781495D+01  0.814730D+01  0.127102D+01
      5  -0.308368D+00 -0.139258D+00 -0.719550D+00  0.444193D+00  0.161778D+01
      6  -0.721784D+00  0.389835D+01  0.183129D+00  0.946269D-01  0.261978D+01
               106           107           108           109           110 
      1   0.285312D+00 -0.178752D+01 -0.140167D+01 -0.141033D+01  0.190673D+01
      2   0.246194D+00  0.193254D+01  0.763877D+00  0.188919D+01 -0.225008D+01
      3  -0.531507D+00 -0.145020D+00  0.637798D+00 -0.478864D+00  0.343345D+00
      4   0.297288D+01  0.153003D+01  0.194703D+01 -0.229692D+01  0.498544D+01
      5   0.186616D+01  0.144958D+01  0.470831D-01  0.141905D+01 -0.259318D+01
      6   0.106172D+01  0.355888D+01  0.146064D+01 -0.318566D+01  0.339576D+01
               111           112           113           114           115 
      1  -0.142004D+01  0.178122D+01 -0.135014D+02  0.842963D+01 -0.265271D+01
      2   0.772795D+00 -0.214088D+01  0.160218D+02 -0.877057D+01  0.136961D+01
      3   0.647248D+00  0.359657D+00 -0.252039D+01  0.340936D+00  0.128310D+01
      4  -0.348552D+01  0.419952D+01 -0.281272D+01  0.197530D+01 -0.340596D+01
      5   0.346572D+01 -0.104854D+01  0.146208D+01 -0.112041D+01  0.317313D+01
      6  -0.498222D+01  0.238473D+01 -0.150358D+02  0.137178D+02 -0.485480D+01
               116           117           118           119           120 
      1   0.131250D+02 -0.131910D+02  0.258091D+02 -0.535573D+01  0.172243D+02
      2  -0.114040D+02  0.690028D+01 -0.172497D+02  0.280829D+01 -0.110367D+02
      3  -0.172107D+01  0.629069D+01 -0.855941D+01  0.254744D+01 -0.618756D+01
      4   0.318253D+01 -0.393679D+01 -0.829508D+01  0.748994D+01 -0.532725D+01
      5  -0.217120D+01  0.313029D+01  0.228978D+02 -0.490654D+01  0.234548D+02
      6   0.182562D+02 -0.191291D+02 -0.352676D+01  0.113055D+01 -0.246784D+01
               121           122           123           124           125 
      1  -0.408329D+01  0.781138D+00 -0.318249D+01  0.190561D+02 -0.392921D+01
      2   0.248239D+01  0.254613D-01  0.190442D+01 -0.161738D+02  0.401566D+01
      3   0.160090D+01 -0.806600D+00  0.127808D+01 -0.288228D+01 -0.864550D-01
      4   0.714314D+01 -0.295283D+01  0.487091D+01 -0.980515D+01  0.744569D+01
      5  -0.741487D+01  0.460942D+01 -0.120662D+02  0.317931D+02 -0.118280D+02
      6   0.268044D+01 -0.248129D+01  0.671074D+01 -0.498086D+01  0.475091D+01
               126 
      1   0.135580D+02
      2  -0.180228D+02
      3   0.446479D+01
      4  -0.125026D+02
      5   0.407992D+02
      6  -0.728175D+01
 Leave Link  716 at Fri Aug 13 10:56:33 2021, MaxMem=  5368709120 cpu:               0.5 elap:               0.1
 (Enter /util/academic/gaussian/g16.A03/x86-64-SSE4_2/g16/l9999.exe)
 AllDun F.D. properties on file 20721 Mask=       B NFrqRd=     1 NDeriv=     1 ND12= 1 LenFil=      39:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) frequency  1    0.088559:
                 1             2             3 
      1   0.898604D+02  0.915709D+00 -0.659978D+00
      2   0.915709D+00  0.745119D+02  0.224382D+01
      3  -0.659978D+00  0.224382D+01  0.622784D+02
 Property number 2 -- FD Optical Rotation Tensor frequency  1    0.088559:
                 1             2             3 
      1   0.251820D+01 -0.432342D+00 -0.915279D+00
      2   0.744561D+01 -0.632370D+01  0.271731D+02
      3   0.744815D+01 -0.157813D+02  0.493324D+01
 Property number 4 -- D-Q polarizability frequency  1    0.088559:
                 1             2             3 
      1   0.975780D+02 -0.151589D+02  0.152205D+02
      2  -0.567316D+02  0.104212D+02 -0.139636D+02
      3  -0.408464D+02  0.473763D+01 -0.125685D+01
      4  -0.191383D+02  0.150945D+02 -0.165626D+02
      5   0.177377D+02 -0.174179D+02  0.487562D+02
      6  -0.529307D+01 -0.702514D+01  0.242715D+01
 AllDun F.D. properties on file 20722 Mask=       B NFrqRd=     1 NDeriv=    42 ND12= 1 LenFil=    1515:
 Frequencies=    0.088559
 Property number 1 -- Alpha(-w,w) derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.123739D+02 -0.216884D+01  0.204295D+01 -0.384491D+01  0.215930D+01
      2  -0.216884D+01 -0.370265D+00 -0.508893D+00  0.215930D+01  0.367776D+01
      3   0.204295D+01 -0.508893D+00 -0.128584D+00  0.239024D+00  0.106512D+00
                 6             7             8             9            10 
      1   0.239024D+00  0.366472D+01  0.694429D+00  0.115348D+01  0.139204D+02
      2   0.106512D+00  0.694429D+00  0.132590D+01 -0.865224D+00  0.255517D+01
      3  -0.175694D+01  0.115348D+01 -0.865224D+00 -0.429206D+01 -0.445099D+01
                11            12            13            14            15 
      1   0.255517D+01 -0.445099D+01  0.415524D+01  0.263364D+01  0.612253D+00
      2   0.205925D+01  0.695187D+00  0.263364D+01  0.136366D-01 -0.902242D+00
      3   0.695187D+00 -0.429058D+00  0.612253D+00 -0.902242D+00  0.226284D+01
                16            17            18            19            20 
      1  -0.699022D+01  0.777526D+00  0.789933D+00  0.308315D+01  0.161952D+01
      2   0.777526D+00 -0.178030D+01  0.202903D+01  0.161952D+01 -0.642603D+00
      3   0.789933D+00  0.202903D+01 -0.667075D+01 -0.127311D+01  0.135411D-01
                21            22            23            24            25 
      1  -0.127311D+01  0.440604D+01 -0.367659D+00  0.508339D+00 -0.333315D+01
      2   0.135411D-01 -0.367659D+00 -0.200543D+01  0.459026D+00 -0.182230D+00
      3  -0.942568D+00  0.508339D+00  0.459026D+00  0.182851D+01 -0.121153D+01
                26            27            28            29            30 
      1  -0.182230D+00 -0.121153D+01 -0.502054D+01  0.254908D+00 -0.207907D+00
      2  -0.288821D+00  0.230644D+01  0.254908D+00 -0.136401D+01 -0.116544D-01
      3   0.230644D+01  0.487752D+01 -0.207907D+00 -0.116544D-01  0.935954D+00
                31            32            33            34            35 
      1  -0.111497D+01 -0.411298D+00 -0.722055D+00 -0.358678D+00 -0.518694D+00
      2  -0.411298D+00  0.263067D+01  0.126999D+01 -0.518694D+00  0.306972D+01
      3  -0.722055D+00  0.126999D+01 -0.160611D+01  0.101538D+01 -0.179874D+01
                36            37            38            39            40 
      1   0.101538D+01 -0.240365D+01 -0.522192D+00  0.755979D+00  0.323771D+00
      2  -0.179874D+01 -0.522192D+00  0.141362D+01  0.132049D+01  0.284028D+01
      3   0.215480D+01  0.755979D+00  0.132049D+01  0.205817D+00  0.127543D+01
                41            42            43            44            45 
      1   0.284028D+01  0.127543D+01  0.167071D+01  0.176536D+01  0.354639D+00
      2   0.496879D+01  0.973627D+00  0.176536D+01  0.114574D+01 -0.193807D+00
      3   0.973627D+00  0.329410D+00  0.354639D+00 -0.193807D+00 -0.477058D+00
                46            47            48            49            50 
      1  -0.410964D+01 -0.380012D+01 -0.139058D+01 -0.523768D+01 -0.390444D+01
      2  -0.380012D+01 -0.299056D+01 -0.948308D+00 -0.390444D+01 -0.112781D+02
      3  -0.139058D+01 -0.948308D+00 -0.101820D+01 -0.751781D+00 -0.186160D+01
                51            52            53            54            55 
      1  -0.751781D+00 -0.161771D+01 -0.846001D+00 -0.187081D+01 -0.654077D+01
      2  -0.186160D+01 -0.846001D+00 -0.141922D+01 -0.290159D+01  0.115225D+01
      3  -0.256341D+01 -0.187081D+01 -0.290159D+01 -0.223895D+01  0.221743D+01
                56            57            58            59            60 
      1   0.115225D+01  0.221743D+01 -0.167521D+01 -0.361388D+01  0.427131D+00
      2  -0.268870D+01 -0.486558D+00 -0.361388D+01 -0.473582D+00  0.492052D+00
      3  -0.486558D+00 -0.137299D+01  0.427131D+00  0.492052D+00  0.698620D-01
                61            62            63            64            65 
      1   0.163494D+01 -0.840351D+00 -0.171933D+01  0.596289D+00 -0.668359D+00
      2  -0.840351D+00  0.106854D+00  0.114934D+01 -0.668359D+00  0.325632D+00
      3  -0.171933D+01  0.114934D+01  0.254812D+01 -0.802220D+00 -0.249521D-02
                66            67            68            69            70 
      1  -0.802220D+00 -0.122714D+01  0.332881D+00 -0.247586D-01 -0.141171D+01
      2  -0.249521D-02  0.332881D+00 -0.900498D+00 -0.136515D+01  0.799213D-01
      3   0.842136D+00 -0.247586D-01 -0.136515D+01 -0.155089D+01  0.140348D+00
                71            72            73            74            75 
      1   0.799213D-01  0.140348D+00  0.361497D+00  0.343938D+00  0.713853D+00
      2  -0.189452D+01 -0.145718D+01  0.343938D+00  0.117920D-01  0.110451D+00
      3  -0.145718D+01 -0.720089D+01  0.713853D+00  0.110451D+00 -0.773297D+00
                76            77            78            79            80 
      1   0.151660D+01 -0.521261D+00 -0.841553D-01  0.244663D+01 -0.784115D-01
      2  -0.521261D+00  0.706919D-01  0.797245D+00 -0.784115D-01  0.888205D+00
      3  -0.841553D-01  0.797245D+00  0.133026D+01 -0.134090D+01 -0.189856D+00
                81            82            83            84            85 
      1  -0.134090D+01 -0.446671D+00 -0.724959D+00 -0.220032D+00 -0.256663D+01
      2  -0.189856D+00 -0.724959D+00 -0.415310D+00  0.242471D+00 -0.162138D+01
      3   0.678467D+01 -0.220032D+00  0.242471D+00 -0.150103D+00  0.219828D+00
                86            87            88            89            90 
      1  -0.162138D+01  0.219828D+00 -0.137165D+01 -0.277988D-01 -0.420781D+00
      2  -0.657778D+01  0.621274D+00 -0.277988D-01 -0.443995D+00 -0.812417D+00
      3   0.621274D+00 -0.821289D+00 -0.420781D+00 -0.812417D+00  0.302917D+00
                91            92            93            94            95 
      1   0.237662D+01  0.173095D+01 -0.854184D+00  0.420990D+01  0.458923D+00
      2   0.173095D+01  0.123639D+01 -0.531962D-01  0.458923D+00  0.417979D+01
      3  -0.854184D+00 -0.531962D-01  0.253292D+00 -0.111169D+01  0.857446D+00
                96            97            98            99           100 
      1  -0.111169D+01  0.799935D-02 -0.274203D+00 -0.394375D+00  0.644517D+01
      2   0.857446D+00 -0.274203D+00  0.796074D+00  0.780532D+00  0.414976D+00
      3   0.141176D+01 -0.394375D+00  0.780532D+00  0.126095D+01  0.105696D+01
               101           102           103           104           105 
      1   0.414976D+00  0.105696D+01  0.112591D+01  0.174673D+01 -0.215978D-01
      2   0.339030D+01 -0.184718D+00  0.174673D+01  0.208376D+01  0.150752D+00
      3  -0.184718D+00  0.728666D+00 -0.215978D-01  0.150752D+00  0.725195D+00
               106           107           108           109           110 
      1   0.200260D+01 -0.806734D-01  0.267138D+00 -0.720602D+00  0.834092D+00
      2  -0.806734D-01  0.785274D+00  0.670262D+00  0.834092D+00 -0.863551D+00
      3   0.267138D+00  0.670262D+00  0.383915D+00 -0.519764D+00  0.399021D+00
               111           112           113           114           115 
      1  -0.519764D+00  0.841029D+00 -0.630824D+00  0.342501D+00 -0.995141D+00
      2   0.399021D+00 -0.630824D+00  0.388127D+01 -0.222074D+01  0.791947D+00
      3  -0.120030D+01  0.342501D+00 -0.222074D+01  0.234937D+01 -0.104789D+01
               116           117           118           119           120 
      1   0.791947D+00 -0.104789D+01  0.483257D+01 -0.102132D+01  0.293162D+01
      2  -0.364636D+01  0.316835D+01 -0.102132D+01  0.898013D+00 -0.585337D+00
      3   0.316835D+01 -0.372162D+01  0.293162D+01 -0.585337D+00  0.304924D+01
               121           122           123           124           125 
      1  -0.911955D+00  0.898997D+00 -0.908474D+00  0.465066D+01 -0.126083D+01
      2   0.898997D+00 -0.271011D+00  0.621815D+00 -0.126083D+01  0.135546D+01
      3  -0.908474D+00  0.621815D+00 -0.200857D+01  0.428470D+01 -0.188514D+01
               126 
      1   0.428470D+01
      2  -0.188514D+01
      3   0.628844D+01
 Property number 2 -- FD Optical Rotation Tensor derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1   0.108804D+01 -0.530064D+00 -0.352989D+00  0.258646D+01  0.361932D+01
      2   0.522569D+01 -0.976944D+00 -0.410129D+00  0.719908D+00 -0.173225D+01
      3   0.671281D+01  0.432261D+01 -0.385568D+00  0.102733D+02 -0.458364D+01
                 6             7             8             9            10 
      1  -0.444609D+01  0.257358D+01  0.188500D+01 -0.381753D+01 -0.432134D+00
      2  -0.148074D+01 -0.984048D+01 -0.177015D+01 -0.271181D+01 -0.147389D+02
      3  -0.960483D+00 -0.252472D+01 -0.554161D+00 -0.430604D+00 -0.135866D+02
                11            12            13            14            15 
      1   0.912511D+00  0.902143D+00 -0.239425D+00  0.133872D+01 -0.832185D+01
      2   0.133039D+01  0.294247D+01  0.227863D+00 -0.175145D+01  0.617688D+01
      3  -0.882932D+01 -0.539218D-01  0.121416D+02 -0.241749D+01  0.237151D+01
                16            17            18            19            20 
      1   0.503688D-01  0.761716D+01 -0.267851D+01 -0.142050D+01 -0.165855D+00
      2  -0.145589D+02  0.636150D+01 -0.198359D+02  0.571275D+01  0.566461D+00
      3   0.739274D+00  0.523528D+01 -0.608498D+01  0.308281D+01 -0.683740D+01
                21            22            23            24            25 
      1  -0.153425D+00 -0.304669D+01  0.111262D+01  0.842168D+00 -0.832762D+00
      2   0.448821D+01  0.152594D+01 -0.218946D+00  0.120471D+01 -0.519479D+01
      3   0.829852D+00  0.795483D-01 -0.177591D+01  0.248766D+01  0.983165D+00
                26            27            28            29            30 
      1   0.363770D+01 -0.162498D+00  0.154690D+01  0.514445D+00 -0.101722D+01
      2  -0.125448D+01 -0.356104D+01 -0.187946D-01  0.616763D-01  0.327146D+01
      3   0.183767D+01  0.598334D+00 -0.166446D+02 -0.490439D+01 -0.232276D+01
                31            32            33            34            35 
      1   0.168523D+01 -0.581865D+01 -0.168232D+01 -0.218814D+01  0.842888D+01
      2   0.540116D+00 -0.724269D+00 -0.394999D+00 -0.349360D+01  0.267236D+00
      3   0.155760D+01  0.172599D+01 -0.998251D+00 -0.361898D+01  0.153384D+01
                36            37            38            39            40 
      1  -0.587175D+01 -0.521978D+00  0.130776D+01  0.268700D+01  0.209113D+01
      2  -0.116921D+01 -0.922673D+01 -0.545822D+00 -0.493802D+01  0.413735D+01
      3   0.151562D+01 -0.865445D+01  0.291395D+01  0.585230D+00  0.562589D+01
                41            42            43            44            45 
      1  -0.604352D+01  0.557308D+01  0.122068D+00  0.618220D+01  0.629400D+01
      2  -0.105654D+01 -0.424480D+01 -0.158076D+02 -0.149025D+01  0.547165D+01
      3   0.135648D+02 -0.722062D+00 -0.243926D+01 -0.244099D+01  0.632893D+00
                46            47            48            49            50 
      1   0.187442D+00  0.106910D+01 -0.401771D+01  0.308313D+00  0.290742D+01
      2   0.194496D+01  0.870800D+00  0.658381D+01 -0.479341D+01  0.252632D+01
      3  -0.667363D-01 -0.801522D+01 -0.138257D+01  0.503216D+01 -0.219927D+02
                51            52            53            54            55 
      1  -0.967663D+01 -0.188908D+00  0.186933D+01 -0.258500D+01 -0.215478D+01
      2   0.698899D+01  0.283950D+01  0.556855D+01  0.303243D+01  0.206862D+01
      3  -0.266679D+01  0.410518D+00 -0.181080D+01 -0.555125D+01 -0.542533D+01
                56            57            58            59            60 
      1  -0.440642D+01  0.225833D+01 -0.450452D+01 -0.216867D+01 -0.239915D+01
      2   0.294540D+01  0.783993D+01  0.927766D+00  0.708177D+00 -0.185739D+00
      3  -0.152453D+02 -0.220542D+00 -0.118770D+02 -0.602495D+01  0.282966D+01
                61            62            63            64            65 
      1   0.996044D+00  0.288625D+01 -0.181815D+01  0.213840D+00 -0.534466D+00
      2   0.468889D+01 -0.175433D+01 -0.734235D+01  0.130833D+01 -0.303700D+00
      3   0.151116D+01  0.221223D+01  0.217714D+01 -0.101714D+00  0.324975D+00
                66            67            68            69            70 
      1   0.132541D+00  0.280332D+00  0.907713D+00 -0.283822D+00  0.265322D+00
      2  -0.283048D-01 -0.102813D+01  0.899445D+00  0.257679D+00 -0.320256D+01
      3  -0.455491D+00  0.228946D+01 -0.183034D+00 -0.655286D+00  0.107640D+01
                71            72            73            74            75 
      1   0.312371D+01 -0.573533D+00  0.127145D+01 -0.952596D+00 -0.591645D+00
      2   0.503772D+00  0.204570D+01  0.187691D+01  0.291812D+00  0.709579D+00
      3  -0.465128D+00 -0.404737D+00  0.205139D+00 -0.237887D+01 -0.747736D+00
                76            77            78            79            80 
      1  -0.884847D+00  0.668123D+00  0.802399D+00 -0.125220D+01  0.240201D+01
      2  -0.104695D+01  0.942375D+00  0.101172D+01 -0.446300D+01  0.219089D+00
      3  -0.308462D+00 -0.149582D+00 -0.447331D+00 -0.221170D+01 -0.604480D-01
                81            82            83            84            85 
      1   0.488557D+01 -0.104607D+01 -0.577048D+00 -0.731104D+00 -0.133375D+01
      2   0.439461D+01  0.485040D+00  0.631605D+00  0.125736D+01  0.154102D+01
      3   0.184548D+01  0.307724D+01 -0.137453D+01  0.128846D-01  0.508203D+01
                86            87            88            89            90 
      1  -0.331877D+01 -0.204097D+01 -0.943920D+00 -0.247876D+00  0.927303D-01
      2   0.147958D+01 -0.494116D+00 -0.439430D+00 -0.377019D+00 -0.148703D+00
      3   0.517400D+01  0.168835D+00  0.125289D+01  0.702197D+00  0.128379D+01
                91            92            93            94            95 
      1   0.339336D+01  0.376724D+01 -0.154565D+00  0.450844D+01  0.367036D+01
      2  -0.270842D+01 -0.219825D+01 -0.174356D+01 -0.949071D+00 -0.340661D+01
      3   0.872583D+01  0.927538D+01 -0.130910D+01  0.117260D+02  0.138344D+02
                96            97            98            99           100 
      1  -0.184351D+01  0.182320D+00  0.803321D+00 -0.109292D+01 -0.286092D+01
      2  -0.291298D+01 -0.174201D+01 -0.209075D+01 -0.677844D+00 -0.386964D+00
      3  -0.275049D+00 -0.113219D+01  0.372437D+00  0.925574D+00  0.215860D+02
               101           102           103           104           105 
      1  -0.499807D+00 -0.255775D+01 -0.365180D+00 -0.943298D+00 -0.124422D+01
      2   0.278642D+00  0.532313D+00 -0.249942D-01  0.449284D+00  0.110915D+01
      3  -0.263907D+01  0.331085D+01  0.229775D+01  0.184308D+01 -0.439523D+00
               106           107           108           109           110 
      1  -0.511872D+00 -0.375593D+00 -0.999764D+00  0.433888D+00 -0.928484D+00
      2  -0.169437D+01  0.114175D+01  0.197515D+00  0.720541D-01 -0.325229D+00
      3   0.598508D+01 -0.903328D+00 -0.153559D+00 -0.112767D+01  0.684199D+00
               111           112           113           114           115 
      1   0.269098D+01 -0.460028D+00  0.342921D+01 -0.516388D+01  0.167526D+01
      2   0.532747D+00  0.407024D+00  0.412445D+00 -0.686032D+00 -0.143602D+01
      3   0.274431D-01  0.276512D+01  0.414408D+00 -0.229484D+00 -0.224718D+01
               116           117           118           119           120 
      1  -0.425125D+01  0.745783D+01  0.301456D+00  0.102368D+01  0.905415D+00
      2  -0.738989D+00  0.119007D+01  0.805558D+01 -0.150438D+01  0.100987D+02
      3   0.100014D+00 -0.833125D+00  0.175975D+01 -0.455329D+01  0.989190D+00
               121           122           123           124           125 
      1  -0.295610D+00 -0.483053D+00 -0.125181D+01  0.510400D+00  0.329543D+01
      2  -0.218443D+01  0.147244D+01 -0.634973D+01  0.941726D+01 -0.504352D+01
      3  -0.175794D+01  0.102827D+01 -0.793778D+00  0.221555D+01 -0.575882D+01
               126 
      1   0.199175D+01
      2   0.194453D+02
      3   0.447942D+01
 Property number 4 -- D-Q polarizability derivatives, frequency  1    0.088559:
                 1             2             3             4             5 
      1  -0.525452D+02 -0.437566D+01  0.446685D+01 -0.775424D+01  0.140160D+02
      2   0.268674D+02  0.187287D+01 -0.327250D+01  0.201624D+01 -0.141233D+02
      3   0.256778D+02  0.250280D+01 -0.119435D+01  0.573801D+01  0.107282D+00
      4   0.360489D+00 -0.101276D+02 -0.232534D+01  0.111022D+02  0.217279D+01
      5   0.707902D+01 -0.186837D+01 -0.787221D+01  0.252421D+01  0.458504D-01
      6  -0.249052D+01  0.828082D+00 -0.786037D+00  0.113295D+01  0.595474D+00
                 6             7             8             9            10 
      1   0.569407D+01  0.662622D+01  0.470434D+01  0.797097D+01  0.841866D+02
      2  -0.279701D+00 -0.651513D+01 -0.136425D+01  0.289748D+01 -0.393748D+02
      3  -0.541437D+01 -0.111090D+00 -0.334009D+01 -0.108684D+02 -0.448118D+02
      4  -0.738052D+00  0.781957D+00  0.278786D+01 -0.187992D+01  0.413645D+01
      5  -0.282755D+01  0.291236D+01 -0.174764D+00 -0.342981D+01 -0.265255D+02
      6   0.385840D+01 -0.727232D+00  0.225037D+01  0.491822D+00  0.445327D+01
                11            12            13            14            15 
      1   0.111784D+02 -0.238440D+02  0.192268D+02 -0.265697D+01 -0.110798D+01
      2  -0.845117D+01  0.129070D+02 -0.155471D+02  0.188053D+02  0.412769D+00
      3  -0.272726D+01  0.109370D+02 -0.367975D+01 -0.161483D+02  0.695216D+00
      4   0.254870D+02  0.559133D+01  0.286108D+02 -0.527863D+01 -0.434110D+01
      5   0.509505D+01  0.656770D+01  0.443498D+01 -0.369557D+01  0.125282D+02
      6  -0.164295D+00  0.156162D+01 -0.394511D+00  0.406755D+01  0.118785D+02
                16            17            18            19            20 
      1  -0.295298D+02 -0.714076D+00 -0.862833D+01  0.129195D+01 -0.217395D+01
      2   0.189439D+02 -0.171354D+01 -0.396967D+01  0.101523D+01 -0.879520D-03
      3   0.105859D+02  0.242762D+01  0.125980D+02 -0.230717D+01  0.217483D+01
      4   0.803298D+01 -0.843929D+01  0.106196D+02 -0.155073D+01  0.508155D+01
      5   0.111780D+02  0.112652D+02 -0.389111D+02  0.290881D+01  0.155567D+01
      6   0.125539D+01  0.143602D+02  0.940082D+01 -0.719730D+00 -0.157482D+01
                21            22            23            24            25 
      1   0.252439D+00  0.206670D+01  0.407621D+01  0.333721D+01 -0.591933D+01
      2  -0.122081D+01 -0.197237D+01 -0.429306D+01  0.276576D+01  0.213417D+01
      3   0.968370D+00 -0.943244D-01  0.216847D+00 -0.610296D+01  0.378516D+01
      4   0.232003D+01 -0.681817D+01  0.572152D+01  0.112060D+01  0.349378D+01
      5   0.357135D+01  0.103320D+01  0.107263D+01  0.129296D+01 -0.306029D+00
      6   0.367840D+00  0.189432D+01  0.250971D-02 -0.700869D+01  0.962549D+00
                26            27            28            29            30 
      1   0.474479D+01  0.587101D+01  0.463237D+01  0.391700D+01 -0.198218D+01
      2   0.517481D+00  0.913266D+01 -0.485037D+01 -0.613978D+01  0.130246D+01
      3  -0.526227D+01 -0.150037D+02  0.217998D+00  0.222279D+01  0.679719D+00
      4  -0.351921D+01 -0.486697D-01 -0.750582D+01 -0.228815D+01 -0.312026D+00
      5  -0.101169D+01 -0.123400D+01 -0.197334D+01  0.732597D+00  0.490528D+01
      6   0.109106D+01 -0.321390D+01 -0.154560D+01 -0.107209D+01  0.341898D+01
                31            32            33            34            35 
      1  -0.107405D+01 -0.114046D+02 -0.630516D+01  0.345339D+00 -0.881271D+01
      2  -0.136329D+01  0.198219D+02  0.566213D+01  0.239892D+00  0.101588D+02
      3   0.243734D+01 -0.841734D+01  0.643028D+00 -0.585231D+00 -0.134613D+01
      4   0.271354D+01 -0.544879D+01 -0.335084D+01 -0.638470D+00 -0.311869D+01
      5   0.902391D+00 -0.211579D+01  0.465205D+00  0.265522D+01  0.767541D+00
      6  -0.511248D+01  0.911165D+01 -0.191233D+00  0.420121D+01 -0.712771D+01
                36            37            38            39            40 
      1   0.412689D+01 -0.423362D+01  0.940227D+01  0.281179D+00 -0.656822D+01
      2  -0.766051D+01 -0.765919D+00 -0.105223D+02 -0.427184D+01  0.667880D+00
      3   0.353362D+01  0.499954D+01  0.112001D+01  0.399066D+01  0.590034D+01
      4   0.266885D+01 -0.207652D+01 -0.179252D+02 -0.670167D+01 -0.255506D+02
      5  -0.272348D+01 -0.188087D+01 -0.800810D+01 -0.101478D+02 -0.132481D+02
      6   0.123412D+02 -0.111357D+01 -0.337238D+00 -0.309900D+01 -0.113548D+01
                41            42            43            44            45 
      1   0.108767D+01 -0.403234D+00  0.359650D+01 -0.556413D+01 -0.409923D+01
      2  -0.143790D+02  0.594064D+01 -0.422136D+01 -0.130579D+01 -0.176231D+01
      3   0.132913D+02 -0.553740D+01  0.624861D+00  0.686992D+01  0.586154D+01
      4  -0.275459D+02 -0.474821D+01 -0.146291D+02  0.155090D+01 -0.209460D+01
      5  -0.547132D+01 -0.792582D+01 -0.304306D+01 -0.142695D+01  0.526652D+01
      6  -0.524021D+01 -0.924971D+01 -0.143964D+01  0.296301D+01 -0.556187D+01
                46            47            48            49            50 
      1   0.227311D+02  0.904547D+01  0.313184D+01  0.132573D+02 -0.126688D+02
      2  -0.732795D+01  0.214983D+01 -0.233113D+01  0.628174D+00  0.348237D+02
      3  -0.154032D+02 -0.111953D+02 -0.800713D+00 -0.138855D+02 -0.221549D+02
      4   0.251449D+02  0.272845D+02  0.633227D+01  0.325522D+02  0.539922D+02
      5   0.894412D+01  0.672502D+01  0.130937D+02  0.677338D+01  0.104354D+02
      6   0.282277D+01  0.216930D+01  0.564882D+01  0.421933D+01  0.650734D+01
                51            52            53            54            55 
      1  -0.294414D+01  0.340472D+01 -0.134074D+01 -0.197582D+01  0.417009D+02
      2   0.800212D+00 -0.158316D+01  0.160373D+01 -0.764186D+00 -0.250291D+02
      3   0.214393D+01 -0.182157D+01 -0.262992D+00  0.274000D+01 -0.166718D+02
      4   0.895589D+01  0.659560D+01  0.615817D+01  0.139746D+02 -0.173682D+02
      5   0.151998D+02  0.143382D+02  0.139113D+02  0.107362D+02 -0.136230D+02
      6   0.147862D+02  0.628860D+01  0.124005D+02  0.658542D+01  0.246526D+01
                56            57            58            59            60 
      1  -0.511129D+01 -0.687084D+01  0.607623D+01  0.108479D+02 -0.260345D+01
      2   0.369589D-01  0.855050D+01 -0.715026D+01 -0.280738D+01  0.263859D+00
      3   0.507433D+01 -0.167966D+01  0.107404D+01 -0.804050D+01  0.233959D+01
      4   0.202297D+02  0.526123D+01  0.189902D+02 -0.612458D+01 -0.224796D+01
      5   0.457057D+01  0.168478D+02  0.844155D+00 -0.397477D+01 -0.145627D+01
      6  -0.170352D+01 -0.380933D+01 -0.679748D+00  0.157241D+01  0.692045D+01
                61            62            63            64            65 
      1  -0.402604D+01  0.174969D+01  0.283554D+01  0.353851D-01  0.152508D+00
      2   0.470006D+01 -0.139202D+01 -0.107869D+02 -0.351274D+01  0.632083D+00
      3  -0.674013D+00 -0.357671D+00  0.795135D+01  0.347736D+01 -0.784590D+00
      4   0.673289D+01 -0.521614D+01 -0.661578D+01 -0.345685D+00  0.670667D+00
      5   0.160949D+02 -0.617560D+01 -0.167531D+02 -0.857496D+00  0.853580D+00
      6  -0.198313D+01  0.539421D+01  0.348672D+01  0.106081D+01 -0.379303D+00
                66            67            68            69            70 
      1   0.127815D+01  0.185604D+00 -0.413100D+01 -0.348165D+01  0.140357D+01
      2   0.876537D+00  0.926273D+00 -0.413836D+00 -0.198365D+01  0.750976D+00
      3  -0.215469D+01 -0.111188D+01  0.454483D+01  0.546530D+01 -0.215454D+01
      4   0.393156D+00  0.262086D+01 -0.608758D+00 -0.136241D-01  0.953070D+00
      5   0.444442D+01  0.111439D+01 -0.123412D+00 -0.441617D+00  0.422386D+01
      6  -0.166339D+00 -0.584471D+00  0.352168D+01  0.713606D+01 -0.638513D+00
                71            72            73            74            75 
      1  -0.233678D+01 -0.179579D+02  0.405265D+01  0.248922D+00  0.263895D+01
      2  -0.368082D+01 -0.133910D+02 -0.484116D+01  0.219935D-01  0.104120D+01
      3   0.601760D+01  0.313489D+02  0.788513D+00 -0.270915D+00 -0.368015D+01
      4   0.816658D+00  0.178791D+00 -0.482578D+00  0.238188D+01 -0.155780D+00
      5   0.354616D+00  0.462379D+00 -0.223378D+01  0.612404D+00  0.576917D+01
      6   0.505965D+01  0.507562D+01  0.470209D+00 -0.640939D+00  0.404422D+00
                76            77            78            79            80 
      1   0.426833D+01 -0.387875D+01 -0.234049D+01  0.887709D+01  0.954148D+00
      2  -0.126687D+01  0.126676D+01 -0.184560D+01 -0.723718D+00 -0.130782D+01
      3  -0.300146D+01  0.261199D+01  0.418609D+01 -0.815337D+01  0.353677D+00
      4  -0.323768D+00  0.622434D+00  0.882680D+00 -0.172924D+01  0.367709D+00
      5   0.637021D+00  0.449590D+00  0.118581D+01  0.250898D+01 -0.796634D+00
      6  -0.779567D+00  0.368020D+00  0.344403D+01  0.101955D+01  0.360872D+01
                81            82            83            84            85 
      1  -0.215941D+02  0.100024D+01 -0.252534D+01  0.995375D-01 -0.968845D+01
      2  -0.818204D+01  0.219512D+01  0.327687D+01  0.120560D+00  0.905715D+01
      3   0.297761D+02 -0.319535D+01 -0.751530D+00 -0.220098D+00  0.631298D+00
      4   0.612283D+00  0.148363D+01  0.630911D+01  0.343077D+00  0.238312D+01
      5   0.443501D+01 -0.292673D+00 -0.204566D+00  0.196424D+01 -0.636685D+00
      6  -0.433960D+01  0.232069D+00 -0.737844D+00  0.530316D+00 -0.160815D+01
                86            87            88            89            90 
      1  -0.213243D+02  0.303874D+01 -0.253116D+01 -0.261186D+00 -0.431423D+01
      2   0.284746D+02 -0.193962D+01  0.231008D+01  0.105375D+01  0.251553D+01
      3  -0.715036D+01 -0.109912D+01  0.221085D+00 -0.792565D+00  0.179870D+01
      4  -0.418649D+01  0.431110D+00  0.159637D+00 -0.123703D+01 -0.462941D+00
      5  -0.309349D+00 -0.580842D+00  0.629721D+00 -0.806755D+00 -0.283049D+00
      6  -0.520120D+01  0.418561D+01  0.142822D+01  0.435512D+01 -0.697008D+00
                91            92            93            94            95 
      1  -0.130338D+02 -0.581781D+01  0.186354D+01 -0.140971D+02 -0.864715D+01
      2   0.103580D+02  0.284545D+01 -0.287535D+01  0.804607D+01  0.977978D+01
      3   0.267579D+01  0.297236D+01  0.101181D+01  0.605102D+01 -0.113263D+01
      4  -0.201257D+01 -0.296724D+01 -0.122175D+01  0.442231D+01 -0.147818D+02
      5   0.377855D+01 -0.119530D-01 -0.364648D+01  0.480400D+01 -0.282898D+01
      6  -0.178720D+01 -0.191863D+00 -0.519595D+00 -0.286047D+01  0.436102D+01
                96            97            98            99           100 
      1   0.688011D+00  0.150418D+01 -0.202753D+01 -0.271910D+01  0.559656D+01
      2  -0.691753D+00 -0.103775D+01  0.139032D+01  0.810625D+00  0.719856D+00
      3   0.374224D-02 -0.466431D+00  0.637209D+00  0.190847D+01 -0.631641D+01
      4  -0.472770D+01  0.485132D+00 -0.230918D+01 -0.245988D+01  0.117243D+02
      5  -0.587110D+01  0.183582D+01 -0.244090D+01 -0.220214D+01 -0.300698D+00
      6   0.347045D+01 -0.677350D+00  0.359086D+01  0.362481D+01  0.286464D+01
               101           102           103           104           105 
      1  -0.927059D+01  0.200034D+01 -0.420737D+01 -0.227063D+01 -0.314943D+00
      2   0.131094D+02 -0.122756D+00  0.683751D+01  0.634647D+01  0.752879D+00
      3  -0.383877D+01 -0.187758D+01 -0.263015D+01 -0.407585D+01 -0.437936D+00
      4   0.790026D+01  0.153205D+01  0.781495D+01  0.814730D+01  0.127102D+01
      5  -0.308368D+00 -0.139258D+00 -0.719550D+00  0.444193D+00  0.161778D+01
      6  -0.721784D+00  0.389835D+01  0.183129D+00  0.946269D-01  0.261978D+01
               106           107           108           109           110 
      1   0.285312D+00 -0.178752D+01 -0.140167D+01 -0.141033D+01  0.190673D+01
      2   0.246194D+00  0.193254D+01  0.763877D+00  0.188919D+01 -0.225008D+01
      3  -0.531507D+00 -0.145020D+00  0.637798D+00 -0.478864D+00  0.343345D+00
      4   0.297288D+01  0.153003D+01  0.194703D+01 -0.229692D+01  0.498544D+01
      5   0.186616D+01  0.144958D+01  0.470831D-01  0.141905D+01 -0.259318D+01
      6   0.106172D+01  0.355888D+01  0.146064D+01 -0.318566D+01  0.339576D+01
               111           112           113           114           115 
      1  -0.142004D+01  0.178122D+01 -0.135014D+02  0.842963D+01 -0.265271D+01
      2   0.772795D+00 -0.214088D+01  0.160218D+02 -0.877057D+01  0.136961D+01
      3   0.647248D+00  0.359657D+00 -0.252039D+01  0.340936D+00  0.128310D+01
      4  -0.348552D+01  0.419952D+01 -0.281272D+01  0.197530D+01 -0.340596D+01
      5   0.346572D+01 -0.104854D+01  0.146208D+01 -0.112041D+01  0.317313D+01
      6  -0.498222D+01  0.238473D+01 -0.150358D+02  0.137178D+02 -0.485480D+01
               116           117           118           119           120 
      1   0.131250D+02 -0.131910D+02  0.258091D+02 -0.535573D+01  0.172243D+02
      2  -0.114040D+02  0.690028D+01 -0.172497D+02  0.280829D+01 -0.110367D+02
      3  -0.172107D+01  0.629069D+01 -0.855941D+01  0.254744D+01 -0.618756D+01
      4   0.318253D+01 -0.393679D+01 -0.829508D+01  0.748994D+01 -0.532725D+01
      5  -0.217120D+01  0.313029D+01  0.228978D+02 -0.490654D+01  0.234548D+02
      6   0.182562D+02 -0.191291D+02 -0.352676D+01  0.113055D+01 -0.246784D+01
               121           122           123           124           125 
      1  -0.408329D+01  0.781138D+00 -0.318249D+01  0.190561D+02 -0.392921D+01
      2   0.248239D+01  0.254613D-01  0.190442D+01 -0.161738D+02  0.401566D+01
      3   0.160090D+01 -0.806600D+00  0.127808D+01 -0.288228D+01 -0.864550D-01
      4   0.714314D+01 -0.295283D+01  0.487091D+01 -0.980515D+01  0.744569D+01
      5  -0.741487D+01  0.460942D+01 -0.120662D+02  0.317931D+02 -0.118280D+02
      6   0.268044D+01 -0.248129D+01  0.671074D+01 -0.498086D+01  0.475091D+01
               126 
      1   0.135580D+02
      2  -0.180228D+02
      3   0.446479D+01
      4  -0.125026D+02
      5   0.407992D+02
      6  -0.728175D+01

 ----------------------------------------------------------------------

 Electric dipole moment (input orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168738D+01      0.428889D+01      0.143062D+02
   x          0.126382D+01      0.321232D+01      0.107151D+02
   y          0.111109D+01      0.282410D+01      0.942018D+01
   z          0.124443D+00      0.316304D+00      0.105508D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.690623D+02      0.102340D+02      0.113868D+02
   aniso      0.245752D+02      0.364167D+01      0.405191D+01
   xx         0.842092D+02      0.124785D+02      0.138842D+02
   yx         0.105343D+01      0.156102D+00      0.173686D+00
   yy         0.666948D+02      0.988315D+01      0.109965D+02
   zx        -0.460358D+00     -0.682180D-01     -0.759028D-01
   zy         0.906411D+00      0.134316D+00      0.149447D+00
   zz         0.562831D+02      0.834029D+01      0.927982D+01

 Dipole polarizability, Alpha (input orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.755503D+02      0.111954D+02      0.124566D+02
   aniso      0.243295D+02      0.360526D+01      0.401140D+01
   xx         0.898604D+02      0.133159D+02      0.148160D+02
   yx         0.915709D+00      0.135694D+00      0.150980D+00
   yy         0.745119D+02      0.110415D+02      0.122854D+02
   zx        -0.659978D+00     -0.977987D-01     -0.108816D+00
   zy         0.224382D+01      0.332500D+00      0.369956D+00
   zz         0.622784D+02      0.922871D+01      0.102683D+02

 ----------------------------------------------------------------------

 Dipole orientation:
     6          0.58112867         -1.86637353          0.40714837
    16          2.46131600         -2.29265450          3.29033860
     6          0.28819672          0.94977742         -0.16971886
     7         -1.18447295          2.22349955          1.79673540
     6         -1.07906137          1.16052260         -2.73251525
     8         -0.07908713          0.64073368         -4.69988145
     8         -3.48424416          1.90534065         -2.54138774
     1          2.16560639          1.77252208         -0.43886912
     1         -1.27497411         -2.71331578          0.68958041
     1          1.50783137         -2.77752793         -1.18237021
     1         -3.75437528          2.22197396         -0.72620678
     1         -0.94893408          1.35650657          3.48981572
     1         -0.65214473          4.04959856          2.00216909
     1          1.63230811         -4.62392650          3.84395850

 Electric dipole moment (dipole orientation):
 (Debye = 10**-18 statcoulomb cm , SI units = C m)
                  (au)            (Debye)         (10**-30 SI)
   Tot        0.168738D+01      0.428889D+01      0.143062D+02
   x          0.000000D+00      0.000000D+00      0.000000D+00
   y          0.000000D+00      0.000000D+00      0.000000D+00
   z          0.168738D+01      0.428889D+01      0.143062D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(0;0):
               (au)            (10**-24 esu)      (10**-40 SI)
   iso        0.690623D+02      0.102340D+02      0.113868D+02
   aniso      0.245752D+02      0.364167D+01      0.405191D+01
   xx         0.653391D+02      0.968225D+01      0.107730D+02
   yx        -0.859864D+01     -0.127419D+01     -0.141772D+01
   yy         0.643083D+02      0.952951D+01      0.106030D+02
   zx         0.657279D+01      0.973987D+00      0.108371D+01
   zy        -0.547832D+01     -0.811804D+00     -0.903254D+00
   zz         0.775396D+02      0.114902D+02      0.127846D+02

 Dipole polarizability, Alpha (dipole orientation).
 (esu units = cm**3 , SI units = C**2 m**2 J**-1)
 Alpha(-w;w) w=  514.5nm:
                  (au)         (10**-24 esu)      (10**-40 SI)
   iso        0.755503D+02      0.111954D+02      0.124566D+02
   aniso      0.243295D+02      0.360526D+01      0.401140D+01
   xx         0.727637D+02      0.107825D+02      0.119971D+02
   yx        -0.928891D+01     -0.137648D+01     -0.153154D+01
   yy         0.697832D+02      0.103408D+02      0.115057D+02
   zx         0.530286D+01      0.785802D+00      0.874323D+00
   zy        -0.508046D+01     -0.752846D+00     -0.837654D+00
   zz         0.841038D+02      0.124629D+02      0.138668D+02

 ----------------------------------------------------------------------
 1\1\GINC-CPN-F16-24\Freq\RwB97XD\Gen\C3H7N1O2S1\PIERPA\13-Aug-2021\0\\
 #P wB97XD/Gen Integral=UltraFineGrid SCF=(NoSymm,MaxCyc=120) Polar=ROA
  Guess=Read Geom=Check CPHF=RdFreq\\ROA calculations.\\0,1\C,0.761862,
 -0.588209,0.435893\S,2.483354,-0.175052,-0.048255\C,-0.225287,0.170464
 ,-0.451796\N,-0.127633,1.615463,-0.235189\C,-1.637783,-0.323724,-0.083
 339\O,-2.038501,-1.416287,-0.375336\O,-2.350874,0.562455,0.617876\H,-0
 .057499,-0.120065,-1.493087\H,0.610604,-0.305865,1.477689\H,0.58751,-1
 .654777,0.324053\H,-1.776658,1.360502,0.685452\H,0.813664,1.87463,0.03
 9632\H,-0.355531,2.133785,-1.074456\H,3.059912,-0.516154,1.114249\\Ver
 sion=ES64L-G16RevA.03\State=1-A\HF=-722.1252167\RMSD=4.535e-09\RMSF=3.
 640e-06\ZeroPoint=0.108086\Thermal=0.1162572\Dipole=1.2638222,1.111085
 5,0.1244434\DipoleDeriv=0.4758265,0.0507012,-0.0468866,-0.0567901,-0.0
 176296,0.0409224,0.0564599,0.0310893,0.0280113,-0.219621,0.0192837,-0.
 0464695,0.0571145,-0.1861321,-0.071412,-0.0763552,-0.0651805,0.0120492
 ,-0.1962652,0.0460981,0.0265092,-0.0389855,0.4905966,0.030844,0.077048
 1,-0.0093115,0.1972901,-0.5603293,0.0280956,0.0843273,0.0082359,-0.667
 3465,-0.0594403,0.0830733,-0.0583488,-0.32009,1.2342916,0.0047453,-0.2
 409424,0.288034,1.4682043,0.5300344,-0.3533234,0.56695,0.5416729,-0.72
 59135,-0.3061707,-0.0498733,-0.2678722,-1.0326009,-0.2352158,0.0242591
 ,-0.1674743,-0.4421454,-0.8079355,0.3082125,0.2679277,0.0351157,-0.914
 6266,-0.2416589,0.2541348,-0.4031533,-0.5313549,0.0549515,-0.0101324,0
 .0244679,0.0024248,-0.0482121,-0.0353288,0.0101196,-0.0537128,-0.07061
 ,-0.0767826,0.0078906,0.0531566,-0.0261708,0.0700517,-0.0450674,0.0354
 506,-0.0097055,-0.052802,-0.0441348,-0.0519967,0.0103152,-0.0287321,-0
 .0133221,0.0126566,0.0253321,0.0050305,0.0739023,0.520632,0.086185,-0.
 0841693,0.0847556,0.3670562,-0.0176337,-0.1037477,-0.003903,0.2887905,
 0.1463191,-0.1218601,-0.0173746,-0.0529542,0.2199279,0.0302892,0.03585
 42,0.0578331,0.1918521,0.2090215,-0.0475549,-0.0200288,-0.0208289,0.16
 06093,0.0084942,-0.0475535,0.0654181,0.1022934,-0.0100603,-0.0134971,0
 .0390406,0.0166532,0.103424,0.052516,-0.020752,0.0444687,-0.0188596\Po
 lar=84.2091626,1.0534255,66.6948159,-0.4603582,0.9064114,56.2830567\Qu
 adrupole=-5.7912356,1.5783422,4.2128934,-4.0933421,2.9781586,-3.012853
 8\PG=C01 [X(C3H7N1O2S1)]\NImag=0\\0.33404481,0.00909243,0.54919004,0.0
 0729744,0.04983816,0.52450828,-0.09891610,-0.03050053,0.04271343,0.216
 09166,-0.01958781,-0.04048832,0.01503301,0.00940003,0.05613939,0.01455
 870,0.01572469,-0.05999481,0.04808088,-0.08396006,0.26878093,-0.103891
 36,0.02158632,-0.03723063,-0.02701408,0.00973195,-0.01606975,0.4387453
 5,0.03519736,-0.09573028,0.02975592,-0.00002402,0.00278900,-0.00538001
 ,-0.00249463,0.48192778,-0.04294348,0.01999752,-0.11486112,0.00171777,
 -0.00255814,0.00588804,-0.01997146,0.04696281,0.57093297,0.00159213,0.
 02367389,0.00285450,-0.00294438,0.00307582,-0.00093962,-0.08166535,-0.
 02446034,-0.01985401,0.52246686,0.00064725,-0.02996609,0.00031327,-0.0
 0024886,-0.00079342,-0.00014725,0.00781156,-0.19117905,-0.03535937,0.0
 8482921,0.49037418,0.00233080,0.02438160,0.00325178,-0.00002056,0.0012
 9877,0.00112224,-0.01754426,-0.00366564,-0.08904188,0.20882461,-0.1325
 5192,0.44561824,-0.03640735,0.00622162,-0.00388816,0.00066375,0.000034
 40,-0.00027388,-0.13240290,-0.02334297,0.01692962,-0.00781102,-0.00697
 927,0.00380493,0.53232477,0.00998773,0.00982160,-0.00914742,0.00184728
 ,-0.00284697,0.00356814,0.00203960,-0.07090407,0.01113723,-0.02250944,
 -0.02385771,-0.00335457,0.18028298,0.91397989,-0.01836862,-0.00741797,
 0.00754444,-0.00309599,0.00072417,-0.00341306,0.01909686,0.01312389,-0
 .09431400,0.00116847,0.00031839,-0.00065453,-0.04993420,0.21401355,0.3
 4091518,0.00196015,-0.00189920,0.00061960,-0.00001703,0.00018464,-0.00
 049712,-0.00567356,-0.03447747,-0.00475271,-0.00652932,-0.00515718,-0.
 00182506,-0.19254978,-0.21699387,-0.04172957,0.17407731,0.00179379,-0.
 00518888,0.00310502,-0.00001715,0.00158273,-0.00120222,-0.02069147,-0.
 01901464,-0.01114116,-0.00884690,-0.00227730,0.00109887,-0.22590283,-0
 .61918661,-0.13423859,0.23946819,0.72334707,0.00216973,0.00123123,-0.0
 0013194,0.00043266,-0.00018286,0.00051917,0.00323788,-0.00103526,0.016
 25941,-0.00082251,-0.00011388,0.00245806,-0.04559949,-0.13802311,-0.11
 571198,0.04160596,0.19215273,0.09708924,0.00116755,-0.00168217,0.00297
 561,-0.00055252,0.00046249,-0.00123775,-0.02305234,0.01960251,0.029082
 19,-0.01147266,-0.00516811,0.00443533,-0.19120255,0.02882073,0.0721422
 3,0.03515420,0.00587172,-0.00689666,0.37695642,-0.00186282,0.00055415,
 -0.00006803,0.00007649,0.00058726,0.00005076,0.00165719,-0.00441315,-0
 .00984321,-0.02104524,-0.00117547,0.00652352,0.07392033,-0.14911685,-0
 .07331800,0.02245105,-0.08471435,-0.05239784,0.11220000,0.50219496,0.0
 0262525,0.00251910,-0.00447902,0.00066941,-0.00037982,0.00176644,0.019
 95510,-0.01686641,0.00624082,0.00126373,-0.00022452,0.00463946,0.09166
 805,-0.05315672,-0.11944385,0.00027423,-0.04539867,-0.00459132,-0.1093
 6645,0.14275543,0.14524590,0.00231862,-0.00438590,-0.02376540,0.001301
 63,-0.00041301,-0.00031209,-0.05404216,0.00726136,0.04205763,0.0022245
 9,-0.00190075,-0.00511429,-0.00579463,0.00631483,0.03383822,0.00043535
 ,0.00067110,-0.00394138,-0.00625776,0.00070012,-0.00037526,0.06093338,
 -0.00212564,0.00414356,0.01756934,-0.00043225,0.00040823,-0.00083818,0
 .00839284,-0.06124189,-0.05610031,0.00408949,-0.02230247,-0.03158859,0
 .00116033,0.00227433,0.00651931,-0.00071079,0.00017798,-0.00015049,-0.
 00145219,0.00190877,0.00049701,-0.00986352,0.07646500,0.00145597,-0.00
 229063,-0.02035597,-0.00059592,-0.00040483,0.00042753,0.04005617,-0.05
 654819,-0.27966221,0.00016954,-0.00389201,0.00203109,0.00172974,-0.004
 34938,-0.00972265,-0.00038127,0.00102249,0.00232766,0.00125318,0.00094
 196,0.00028222,-0.04070946,0.06383659,0.30256992,-0.04530984,0.0135514
 8,0.03782959,-0.01652957,0.00173004,0.02364988,0.00155746,-0.00647868,
 -0.02320050,0.00076410,-0.00069821,0.00138302,0.00259147,-0.00039276,-
 0.00175383,-0.00067757,-0.00029957,0.00037190,-0.00038900,0.00027121,0
 .00068739,-0.00247677,0.00291581,-0.00246623,0.05718722,0.01000939,-0.
 06999154,-0.06935830,-0.00375715,0.00152275,0.00774934,-0.00144648,0.0
 0380260,0.01713222,-0.00072962,0.00163397,-0.00053204,-0.00074569,0.00
 060025,-0.00042319,-0.00039938,-0.00011753,0.00010714,-0.00016001,-0.0
 0025032,0.00008595,0.00241278,-0.00124139,0.00210960,-0.01021777,0.069
 14886,0.03222607,-0.06964314,-0.29024538,0.00238198,0.00017053,-0.0025
 9473,0.00002041,-0.00529330,-0.02032381,0.00084796,-0.00043875,0.00202
 621,0.00158216,-0.00038215,-0.00095608,-0.00057560,-0.00004772,0.00028
 102,-0.00055375,0.00043800,0.00090434,-0.00288676,0.00208370,-0.000637
 12,-0.03234317,0.07328334,0.31237122,-0.04464224,-0.04593137,-0.008277
 75,-0.01657101,-0.02298819,0.00244169,0.00282040,0.02026864,0.00406034
 ,-0.00293082,0.00272274,-0.00384059,0.00068665,0.00376838,0.00093936,-
 0.00042668,-0.00145699,0.00005602,-0.00037240,-0.00085603,-0.00064331,
 0.00059750,-0.00046946,0.00004552,0.00174413,0.00422409,-0.00012878,0.
 05893454,-0.03600294,-0.31556711,-0.03126053,-0.00217281,0.00146824,0.
 00059186,-0.00070366,-0.01617680,-0.00285193,0.00191361,-0.00022292,0.
 00310369,-0.00098149,-0.00284235,-0.00071451,-0.00091333,0.00197024,-0
 .00014929,0.00015404,0.00076297,0.00026015,-0.00025606,0.00068767,0.00
 019045,-0.00027155,-0.00554668,-0.00074944,0.03969827,0.33601664,-0.00
 611007,-0.03236486,-0.05424006,0.00401936,0.00857181,0.00137658,0.0022
 4240,0.02037125,0.00198192,-0.00301117,0.00176553,-0.00211449,0.000414
 30,0.00082196,0.00088858,0.00037542,-0.00050026,-0.00053334,0.00005399
 ,-0.00045186,-0.00003382,0.00087371,-0.00017168,0.00043663,-0.00405758
 ,-0.03030117,-0.00172675,0.00549354,0.03186666,0.05437342,-0.00081278,
 -0.00093187,0.00035099,-0.00003343,-0.00015965,-0.00009019,-0.00576190
 ,0.01081530,0.00536422,0.00567203,0.00269478,-0.00397378,0.02743560,0.
 00665629,-0.00994207,-0.00431621,0.01080701,0.00937524,-0.17644712,-0.
 18774894,-0.00746602,-0.00004013,-0.00156725,-0.00054900,-0.00001683,0
 .00039690,-0.00028816,0.00059561,-0.00040455,0.00011925,0.15213824,0.0
 0032252,-0.00110142,0.00011208,-0.00027659,-0.00004394,-0.00016839,0.0
 0140161,0.00381157,-0.00090791,0.00578524,-0.00423439,-0.00037281,-0.0
 0813547,-0.05050552,-0.01592652,0.00178085,0.00492849,-0.00176678,-0.1
 5955386,-0.26936590,-0.03013251,-0.00094642,-0.00190268,0.00012214,0.0
 0026327,0.00008440,0.00019007,0.00012439,-0.00015899,0.00017045,0.1614
 9946,0.31963615,-0.00029439,0.00001768,0.00095894,-0.00015412,0.000173
 00,-0.00041770,0.00240696,-0.00399016,-0.00338010,-0.00632339,0.000162
 78,-0.00680071,-0.01806930,-0.02205863,-0.00435364,0.00616212,-0.00623
 303,0.00169058,0.00427523,-0.01807006,-0.03016121,0.00027451,0.0003320
 1,0.00021358,-0.00026270,0.00005489,-0.00028459,-0.00015425,0.00012355
 ,-0.00020128,0.01067014,0.04834269,0.04182542,0.00115916,0.00226291,-0
 .00037511,0.00048127,0.00064186,-0.00011243,-0.00150056,-0.00063139,0.
 00526685,-0.36589479,-0.09519265,-0.12288938,0.00024306,0.00021270,-0.
 00064729,-0.00024760,-0.00069828,-0.00019219,-0.00013729,-0.00029118,0
 .00074403,0.00004074,0.00167851,0.00029872,-0.00024400,-0.00041337,0.0
 0021710,-0.00058489,0.00011608,0.00022238,-0.00067817,-0.00067431,-0.0
 0145426,0.37533908,-0.00199864,0.00002143,-0.00022208,0.00056777,-0.00
 045955,-0.00046391,-0.03595721,-0.01260072,-0.00932233,-0.07835838,-0.
 07536822,-0.01128567,0.00370717,-0.00564897,-0.00310694,-0.00287606,-0
 .00153686,0.00067911,0.00037328,0.00226690,-0.00014656,-0.00037701,-0.
 00163783,-0.00023943,0.00016271,-0.00023606,0.00053403,-0.00038802,0.0
 0039450,-0.00019798,-0.00086082,-0.00119687,0.00128357,0.09568920,0.08
 894037,0.00034821,0.00236052,0.00181858,-0.00008141,-0.00155503,-0.001
 15501,-0.00381696,-0.00652054,-0.00484411,-0.08245652,-0.00600520,-0.0
 5226660,0.00214240,-0.00025205,-0.00197156,0.00059944,0.00159822,0.000
 76336,0.00247388,0.00404160,-0.00065244,-0.00051153,-0.00151351,-0.000
 13368,0.00044026,0.00047911,-0.00048624,-0.00009457,-0.00000148,-0.000
 62498,-0.00283795,-0.00123803,0.00329574,0.11660259,0.01691271,0.06733
 183,-0.00059597,0.00126994,-0.00005553,0.00040589,0.00080096,0.0000845
 4,-0.00140292,0.00188268,0.00351970,-0.05373319,0.01708372,-0.06539487
 ,0.00145914,-0.00225982,0.00005504,-0.00083701,0.00007021,-0.00004578,
 -0.00260971,0.00036226,-0.00096259,0.00052876,-0.00133204,-0.00055411,
 -0.00010149,-0.00004218,-0.00001709,-0.00005946,0.00003223,-0.00033075
 ,0.00243333,-0.00132334,0.00306910,-0.00802251,0.02031025,-0.03279564,
 0.06257110,-0.00229606,-0.00677179,-0.00179992,-0.00032187,0.00025073,
 0.00008406,0.00888373,-0.01860720,0.03258612,0.03058690,-0.14121437,0.
 14748992,0.00086180,-0.00175268,0.00035534,-0.00046569,-0.00010238,-0.
 00040954,0.00045702,0.00045775,0.00034141,0.00074020,0.00231151,-0.000
 58568,-0.00029027,0.00017633,-0.00014842,0.00138138,-0.00075271,0.0010
 9672,-0.00096781,0.00017243,-0.00035190,-0.00198059,0.00615556,-0.0093
 3875,-0.03663619,0.15958309,-0.00012084,-0.00214109,0.00019763,0.00009
 071,0.00002216,0.00009560,0.00551916,-0.01095804,0.00541927,-0.1021984
 9,0.17620464,-0.31041863,-0.00047351,0.00151158,0.00036649,0.00002583,
 -0.00039448,-0.00032803,0.00127646,-0.00060133,0.00061817,0.00034631,-
 0.00057434,0.00194238,0.00003623,-0.00017184,0.00039991,0.00022593,-0.
 00045778,0.00068224,-0.00071823,0.00157279,-0.00245783,0.00256715,0.00
 532362,-0.01106391,0.09336383,-0.16926996,0.31460476,-0.01166679,0.007
 67244,-0.02104858,-0.05636607,0.01708648,-0.06928287,-0.00671608,-0.00
 311835,0.00272383,0.00026183,-0.00044422,-0.00017590,0.00076381,0.0022
 2537,-0.00176861,-0.00035225,-0.00076884,0.00024863,-0.00078481,0.0001
 6557,0.00092642,0.00023087,-0.00028382,0.00024716,0.00190069,0.0008684
 9,-0.00048239,0.00020866,-0.00020785,-0.00030478,-0.00016823,-0.000267
 34,-0.00014566,0.00004652,0.00000575,-0.00001220,-0.00003597,0.0000474
 4,0.00005947,0.07267782,-0.00317657,0.00107464,-0.00387051,0.02585966,
 -0.02011614,0.06439117,-0.00021136,-0.00246315,0.00026847,0.00199577,0
 .00058325,-0.00054513,-0.00010089,-0.00001435,0.00009108,0.00000822,0.
 00013205,0.00005885,0.00007455,0.00030328,-0.00015383,0.00004228,-0.00
 005078,0.00008693,-0.00024571,0.00041437,0.00000325,-0.00009782,-0.000
 03270,-0.00067657,-0.00022884,-0.00012334,0.00021360,-0.00071949,0.000
 90632,0.00103242,-0.00021869,0.00009372,-0.00006594,-0.02298111,0.0192
 9282,0.00482523,-0.00221281,0.00602865,-0.09615821,0.06304730,-0.21240
 121,0.00209810,0.00004368,-0.00029520,0.00047692,-0.00003170,0.0001497
 7,-0.00003267,-0.00032843,0.00082666,0.00009874,0.00017879,-0.00009189
 ,0.00008650,-0.00000093,-0.00033569,0.00022578,0.00009914,0.00028062,-
 0.00031426,-0.00021504,0.00127201,-0.00012317,0.00004861,-0.00026465,-
 0.00001443,0.00000274,0.00007278,-0.00024816,0.00025184,-0.00001098,0.
 00006414,-0.00004940,-0.00005805,0.08901549,-0.06083380,0.20482718\\-0
 .00000751,0.00000045,-0.00000102,0.00000328,-0.00000115,-0.00000183,0.
 00000359,-0.00000583,0.00000320,0.00000239,0.00000796,-0.00000514,-0.0
 0000734,0.00000753,0.00000541,0.00000036,-0.00000727,-0.00000310,0.000
 00486,-0.00000581,-0.00000471,-0.00000193,0.00000044,0.00000155,0.0000
 0068,-0.00000095,0.00000009,0.00000196,-0.00000112,0.00000104,0.000001
 34,0.00000496,0.00000130,-0.00000091,0.00000041,0.00000023,-0.00000042
 ,0.00000085,0.00000170,-0.00000037,-0.00000046,0.00000129\\\@


 KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN
 THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT
 MANY WOULD ENTER HER PORTALS.
   --  DMITRI IVANOVICH MENDELEEV
 "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN,
 AND CO.  LONDON, 1891
 Job cpu time:       0 days  1 hours 15 minutes  6.2 seconds.
 Elapsed time:       0 days  0 hours  9 minutes 24.8 seconds.
 File lengths (MBytes):  RWF=    198 Int=      0 D2E=      0 Chk=      6 Scr=      2
 Normal termination of Gaussian 16 at Fri Aug 13 10:56:34 2021.
